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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
Download

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
Download

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

$$$$
Download

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
PropertyValueSource
Water Solubility4.54 g/LALOGPS
logP1.69ALOGPS
logP1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.51 m³·mol⁻¹ChemAxon
Polarizability9.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.85431661259
DarkChem[M-H]-106.79531661259
DeepCCS[M+H]+127.33730932474
DeepCCS[M-H]-125.32630932474
DeepCCS[M-2H]-161.06630932474
DeepCCS[M+Na]+135.72330932474
AllCCS[M+H]+122.332859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.532859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-159.632859911
AllCCS[M+HCOO]-167.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropanethiolCC(C)S740.6Standard polar33892256
2-PropanethiolCC(C)S535.2Standard non polar33892256
2-PropanethiolCC(C)S562.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Propanethiol,1TMS,isomer #1CC(C)S[Si](C)(C)C812.5Semi standard non polar33892256
2-Propanethiol,1TMS,isomer #1CC(C)S[Si](C)(C)C838.2Standard non polar33892256
2-Propanethiol,1TBDMS,isomer #1CC(C)S[Si](C)(C)C(C)(C)C1050.9Semi standard non polar33892256
2-Propanethiol,1TBDMS,isomer #1CC(C)S[Si](C)(C)C(C)(C)C1060.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4138219f3bc5bdc27d152017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-3b7220df0a10878b4b252015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 10V, Positive-QTOFsplash10-004i-9000000000-594b3178c8ca1bb1e1a32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 20V, Positive-QTOFsplash10-004i-9000000000-359ea8d4cf9aefc9f1eb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 40V, Positive-QTOFsplash10-0006-9000000000-341dbf2ebb39b22c8fc02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 10V, Negative-QTOFsplash10-004i-9000000000-a617e52a6e1a641de6622015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 20V, Negative-QTOFsplash10-004i-9000000000-05c577ead761c7faf59c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 40V, Negative-QTOFsplash10-003r-9000000000-f9db64ff4a2b4ebc75362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 10V, Negative-QTOFsplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 20V, Negative-QTOFsplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 40V, Negative-QTOFsplash10-004i-9000000000-9382ae4a769be47b0c3c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 10V, Positive-QTOFsplash10-004l-9000000000-82f4be8a3292f3cd09e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 20V, Positive-QTOFsplash10-004l-9000000000-bc42b0b2d7e6ade015ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanethiol 40V, Positive-QTOFsplash10-0006-9000000000-25a31e4708559d04fe802021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .