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Showing metabocard for 1,2-Propanedithiol (HMDB0031631)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:31 UTC
Update Date2023-02-21 17:21:03 UTC
HMDB IDHMDB0031631
Secondary Accession Numbers
  • HMDB31631
Metabolite Identification
Common Name1,2-Propanedithiol
Description1,2-Propanedithiol, also known as 1,2-dimercaptopropane, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 1,2-Propanedithiol.
Structure
Data?1677000063
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031631 (1,2-Propanedithiol)

  Mrv0541 02241209402D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031631 (1,2-Propanedithiol)

HMDB0031631
     RDKit          3D
1,2-Propanedithiol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.5316   -0.1829    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    0.0942   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.8061   -0.2752 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.8395    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.4408   -0.6340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.7764    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.8457   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.7470    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.1739   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    2.7063   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.7836    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8890   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.5193    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  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 HMDB0031631 (1,2-Propanedithiol)

  Mrv0541 02241209402D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031631

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
YGKHJWTVMIMEPQ-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975796929173399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-dithiol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.3729955816666664

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.520377435163999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.744906202330977

> <JCHEM_PKA_STRONGEST_BASIC>
-9.597546746246426

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.309800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031631 (1,2-Propanedithiol)

HMDB0031631
     RDKit          3D
1,2-Propanedithiol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.5316   -0.1829    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    0.0942   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.8061   -0.2752 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.8395    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.4408   -0.6340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.7764    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.8457   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.7470    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.1739   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    2.7063   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.7836    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8890   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.5193    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  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 HMDB0031631 (1,2-Propanedithiol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -2.003   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.616   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.155   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.003   1.155   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031631 (1,2-Propanedithiol)

COMPND    HMDB0031631
HETATM    1  C1  UNL     1      -1.532  -0.183   0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.196   0.094  -0.382  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.312   1.806  -0.275  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.883  -0.839   0.181  1.00  0.00           C  
HETATM    5  S2  UNL     1       2.453  -0.441  -0.634  1.00  0.00           S  
HETATM    6  H1  UNL     1      -2.069   0.776   0.410  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.168  -0.846  -0.375  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.397  -0.747   1.218  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.304  -0.174  -1.470  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.739   2.706  -0.198  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.936  -0.784   1.275  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.631  -1.889  -0.078  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.191   0.519   0.075  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for HMDB0031631 (1,2-Propanedithiol)

CC(S)CS
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INCHI for HMDB0031631 (1,2-Propanedithiol)

InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DimercaptopropaneMeSH
1,2-DithiolpropaneHMDB
1,2-Propanedithiol-propylene dimercaptanHMDB
1-Methyl-1,2-ethanedithiolHMDB
2,3-DimercaptopropaneHMDB
Dithiopropylene glycolHMDB
FEMA 3520HMDB
Propane-1,2-dithiolHMDB
Propylene dithioglycolHMDB
1,2-PropanedithiolMeSH
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namepropane-1,2-dithiol
Traditional Name1,2-propanedithiol
CAS Registry Number814-67-5
SMILES
CC(S)CS
InChI Identifier
InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
InChI KeyYGKHJWTVMIMEPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4484 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.933 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008275
KNApSAcK IDNot Available
Chemspider ID55160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Propanedithiol
METLIN IDNot Available
PubChem Compound61217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .