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Showing metabocard for 2-Propanethiol (HMDB0031634)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:33 UTC
Update Date2023-02-21 17:21:03 UTC
HMDB IDHMDB0031634
Secondary Accession Numbers
  • HMDB31634
Metabolite Identification
Common Name2-Propanethiol
Description2-Propanethiol, also known as 2-mercaptopropane or 2-propylmercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. It can also be prepared by the reaction of sodium hydrosulfide with 1-chloropropane. 2-Propanethiol is a strong, gassy, and meaty tasting compound. 2-propanethiol has been detected, but not quantified, in potato. This could make 2-propanethiol a potential biomarker for the consumption of these foods. Propanethiol is an organic compound with the molecular formula C3H8S. Propanethiol is chemically classified among the thiols, which are organic compounds with molecular formulas and structural formulas similar to alcohols, except that sulfur-containing sulfhydryl group (-SH) replaces the oxygen-containing hydroxyl group in the molecule. It is highly flammable and it gives off irritating or toxic fumes (or gases) in a fire. It is a colorless liquid with a strong, offensive odor. Propanethiol's basic molecular formula is C3H7SH, and its structural formula is similar to that of the alcohol n-propanol. Propanethiol is manufactured commercially by the reaction of propene with hydrogen sulfide with ultraviolet light initiation in an anti-Markovnikov addition. It is moderately toxic and is less dense than water and slightly soluble in water. It is used as a feedstock for insecticides.
Structure
Data?1677000063
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031634 (2-Propanethiol)

  Mrv1652305261923552D          

  4  3  0  0  0  0            999 V2000
    1.2375    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031634 (2-Propanethiol)

HMDB0031634
     RDKit          3D
2-Propanethiol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3548    0.1653   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.0554   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.9084   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.7018   -0.6544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.0879    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.1922   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.5355   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.2406   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.4148    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.8783    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.9861   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.7612    0.5364 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0031634 (2-Propanethiol)

  Mrv1652305261923552D          

  4  3  0  0  0  0            999 V2000
    1.2375    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031634

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
KJRCEJOSASVSRA-UHFFFAOYSA-N

> <FORMULA>
C3H8S

> <MOLECULAR_WEIGHT>
76.161

> <EXACT_MASS>
76.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.075499828433689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-2-thiol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4023973423333334

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.122805485332867

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.506500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031634 (2-Propanethiol)

HMDB0031634
     RDKit          3D
2-Propanethiol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3548    0.1653   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.0554   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.9084   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.7018   -0.6544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.0879    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550    1.1922   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.5355   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.2406   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.4148    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.8783    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.9861   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.7612    0.5364 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0031634 (2-Propanethiol)

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       2.310   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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031634 (2-Propanethiol)

COMPND    HMDB0031634
HETATM    1  C1  UNL     1      -1.355   0.165  -0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.026   0.055  -0.710  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.915  -0.908  -0.046  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.768   1.702  -0.654  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.296   0.088   1.077  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.755   1.192  -0.280  1.00  0.00           H  
HETATM    7  H3  UNL     1      -2.116  -0.535  -0.440  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.201  -0.241  -1.770  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.270  -0.415   0.897  1.00  0.00           H  
HETATM   10  H6  UNL     1       0.471  -1.878   0.204  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.818  -0.986  -0.690  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.507   1.761   0.536  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12
END
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SMILES for HMDB0031634 (2-Propanethiol)

CC(C)S
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INCHI for HMDB0031634 (2-Propanethiol)

InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-MethylethanethiolChEBI
2-MercaptopropaneChEBI
2-PropylmercaptanChEBI
IsopropanethiolChEBI
Isopropyl mercaptanChEBI
IsopropylmercaptanChEBI
IsopropylthiolChEBI
2-PropylthiolHMDB
iso-C3H7SHHMDB
Propane-2-thiolHMDB
Propanethiol-(2)HMDB
2-PropanethiolChEBI
Chemical FormulaC3H8S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
IUPAC Namepropane-2-thiol
Traditional Name2-propanethiol
CAS Registry Number75-33-2
SMILES
CC(C)S
InChI Identifier
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChI KeyKJRCEJOSASVSRA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-130.7 °CNot Available
Boiling Point57.00 to 60.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4835 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.795 (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 IDFDB008281
KNApSAcK IDC00001268
Chemspider ID6124
KEGG Compound IDC08391
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropanethiol
METLIN IDNot Available
PubChem Compound6364
PDB IDNot Available
ChEBI ID8474
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049571
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.. .