Showing metabocard for 2-Methylthio-ethanol (MMDBc0033560)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:37 UTC
Update Date2022-08-31 22:36:45 UTC
Metabolite IDMMDBc0033560
Metabolite Identification
Common Name2-Methylthio-ethanol
Description2-(Methylthio)ethanol, also known as 2-methylmercaptoethanol or 2-(methylsulfanyl)ethanol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-(Methylthio)ethanol is a meaty and sulfurous tasting compound. 2-(Methylthio)ethanol has been detected, but not quantified, in mung beans and soy beans.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240fd7060>


  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240fd7060>

HMDB0032425
     RDKit          3D
2-(Methylthio)ethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4172    0.3474   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9741   -0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.3934    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0873    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.1817   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6250   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.2273    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.0211   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.6889    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.2590   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.6889    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.0380    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.6511   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240fd7060>


  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033560

> <DATABASE_NAME>
MIME

> <SMILES>
CSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
WBBPRCNXBQTYLF-UHFFFAOYSA-N

> <FORMULA>
C3H8OS

> <MOLECULAR_WEIGHT>
92.16

> <EXACT_MASS>
92.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.20147559291879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.27379206533333356

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55186440711244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5574145083290176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.3872

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylthio)ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240fd7060>

HMDB0032425
     RDKit          3D
2-(Methylthio)ethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4172    0.3474   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9741   -0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.3934    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0873    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.1817   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6250   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.2273    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.0211   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.6889    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.2590   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.6889    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.0380    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.6511   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for #<Metabolite:0x00007f1240fd7060>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f1240fd7060>

COMPND    HMDB0032425
HETATM    1  C1  UNL     1      -2.417   0.347  -0.475  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.762   0.974  -0.114  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.256  -0.393   0.468  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.733  -0.087   0.399  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.131   0.182  -0.915  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.385  -0.625  -1.028  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.947   0.227   0.494  1.00  0.00           H  
HETATM    8  H3  UNL     1      -3.025   1.021  -1.089  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.028  -0.689   1.503  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.079  -1.259  -0.189  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.055   0.689   1.112  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.249  -1.038   0.686  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.005   0.651  -0.835  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for #<Metabolite:0x00007f1240fd7060>

CSCCO
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INCHI for #<Metabolite:0x00007f1240fd7060>

InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
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Synonyms
ValueSource
1-Hydroxy-2-(methylthio)-ethaneChEBI
2-Hydroxyethyl methyl sulfideChEBI
2-MethylmercaptoethanolChEBI
beta-(Methylthio)ethanolChEBI
beta-Hydroxyethyl methyl sulfideChEBI
beta-MethylmercaptoethanolChEBI
Hydroxyethyl methyl sulfideChEBI
Methyl 2-hydroxyethyl sulfideChEBI
MethylthioethanolChEBI
S-MethylmercaptoethanolChEBI
2-Hydroxyethyl methyl sulphideGenerator
b-(Methylthio)ethanolGenerator
Β-(methylthio)ethanolGenerator
b-Hydroxyethyl methyl sulfideGenerator
b-Hydroxyethyl methyl sulphideGenerator
beta-Hydroxyethyl methyl sulphideGenerator
Β-hydroxyethyl methyl sulfideGenerator
Β-hydroxyethyl methyl sulphideGenerator
b-MethylmercaptoethanolGenerator
Β-methylmercaptoethanolGenerator
Hydroxyethyl methyl sulphideGenerator
Methyl 2-hydroxyethyl sulphideGenerator
2-(methylmercapto)EthanolHMDB
2-(Methylsulfanyl)ethanolHMDB
2-(methylthio)-EthanolHMDB
2-MethyIthioethanolHMDB
2-Methylsulfanyl-ethanolHMDB
MethylmercaptoethanolHMDB
2-(Methylthio)ethanolChEBI
Molecular FormulaC3H8OS
Average Mass92.16
Monoisotopic Mass92.029585568
IUPAC Name2-(methylsulfanyl)ethan-1-ol
Traditional Name2-(methylthio)ethanol
CAS Registry Number5271-38-5
SMILES
CSCCO
InChI Identifier
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
InChI KeyWBBPRCNXBQTYLF-UHFFFAOYSA-N