Showing metabocard for cis-3,5-Dimethyl-1,2,4-trithiolane (MMDBc0033483)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:32 UTC
Update Date2022-08-31 22:36:22 UTC
Metabolite IDMMDBc0033483
Metabolite Identification
Common Namecis-3,5-Dimethyl-1,2,4-trithiolane
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be2779b80>

6427880
  Mrv0541 02241223132D          

  7  7  0  0  1  0            999 V2000
    3.1022   -0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4347   -0.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5542   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be2779b80>

Download
3D SDF for #<Metabolite:0x0000560be2779b80>
6427880
  Mrv0541 02241223132D          

  7  7  0  0  1  0            999 V2000
    3.1022   -0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4347   -0.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5542   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033483

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H]1SS[C@@H](C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3/t3-,4+

> <INCHI_KEY>
HFRUNLRFNNTTPQ-ZXZARUISSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.544109622185758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-3,5-dimethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.030678283

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.775299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-3,5-dimethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x0000560be2779b80>
Download
PDB for #<Metabolite:0x0000560be2779b80>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6427880                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       5.791  -1.185   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       6.561   1.185   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       5.021   1.185   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       7.037  -0.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.545  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.501  -0.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.756   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    1    2    6                                                  
CONECT    5    1    3    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

Download
3D PDB for #<Metabolite:0x0000560be2779b80>
Download
SMILES for #<Metabolite:0x0000560be2779b80>
C[C@H]1SS[C@@H](C)S1
Download
INCHI for #<Metabolite:0x0000560be2779b80>
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3/t3-,4+
Download
SynonymsNot Available
Molecular FormulaC4H8S3
Average Mass152.301
Monoisotopic Mass151.978812326
IUPAC Name(3R,5S)-3,5-dimethyl-1,2,4-trithiolane
Traditional Name(3R,5S)-3,5-dimethyl-1,2,4-trithiolane
CAS Registry Number5616-51-3
SMILES
C[C@H]1SS[C@@H](C)S1
InChI Identifier
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3/t3-,4+
InChI KeyHFRUNLRFNNTTPQ-ZXZARUISSA-N