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Showing metabocard for 2-Methyl-1-butanethiol (HMDB0035418)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:23:49 UTC
Update Date2023-02-21 17:24:48 UTC
HMDB IDHMDB0035418
Secondary Accession Numbers
  • HMDB35418
Metabolite Identification
Common Name2-Methyl-1-butanethiol
Description2-Methyl-1-butanethiol, also known as 1-mercapto-2-methylbutane or 2-methylbutyl mercaptan, 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 a significant number of articles have been published on 2-Methyl-1-butanethiol.
Structure
Data?1677000288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035418 (2-Methyl-1-butanethiol)


  Mrv0541 02241211462D          

  6  5  0  0  0  0            999 V2000
    0.3295   -0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4538    0.0000 C   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
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035418 (2-Methyl-1-butanethiol)

HMDB0035418
     RDKit          3D
2-Methyl-1-butanethiol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.9433   -0.7599    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.5351    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.2917    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.5686    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.8138   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -0.9459   -0.1762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.5160   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.5642    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.1254    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.9027   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.2614    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.0052    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    2.0488   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.4221   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    2.2664    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.5326   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.7497   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -2.2841   -0.0823 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
Download

3D SDF for HMDB0035418 (2-Methyl-1-butanethiol)


  Mrv0541 02241211462D          

  6  5  0  0  0  0            999 V2000
    0.3295   -0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4538    0.0000 C   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
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035418

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CS

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WGQKBCSACFQGQY-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.003946871426281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane-1-thiol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4216641683333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.175214186847338

> <JCHEM_PKA_STRONGEST_BASIC>
-9.568904545444745

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-butanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035418 (2-Methyl-1-butanethiol)

HMDB0035418
     RDKit          3D
2-Methyl-1-butanethiol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.9433   -0.7599    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.5351    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.2917    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.5686    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.8138   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -0.9459   -0.1762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.5160   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.5642    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.1254    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.9027   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.2614    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.0052    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    2.0488   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.4221   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    2.2664    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.5326   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.7497   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -2.2841   -0.0823 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
Download

PDB for HMDB0035418 (2-Methyl-1-butanethiol)

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       0.615  -1.618   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.615  -0.847   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615   0.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   1.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615   1.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.002   0.847   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0035418 (2-Methyl-1-butanethiol)

COMPND    HMDB0035418
HETATM    1  C1  UNL     1      -1.943  -0.760   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.218   0.535   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.251   0.292   0.272  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.005   1.569   0.000  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.801  -0.814  -0.598  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.571  -0.946  -0.176  1.00  0.00           S  
HETATM    7  H1  UNL     1      -1.777  -1.516  -0.439  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.037  -0.564   0.405  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.583  -1.125   1.316  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.406   0.903  -0.984  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.541   1.261   0.825  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.408  -0.005   1.327  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.644   2.049  -0.947  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.099   1.422  -0.043  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.769   2.266   0.825  1.00  0.00           H  
HETATM   16  H10 UNL     1       0.716  -0.533  -1.687  1.00  0.00           H  
HETATM   17  H11 UNL     1       0.262  -1.750  -0.389  1.00  0.00           H  
HETATM   18  H12 UNL     1       2.979  -2.284  -0.082  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for HMDB0035418 (2-Methyl-1-butanethiol)

CCC(C)CS
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INCHI for HMDB0035418 (2-Methyl-1-butanethiol)

InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Mercapto-2-methylbutaneHMDB
2-Methylbutyl mercaptanHMDB
FEMA 3303HMDB
Chemical FormulaC5H12S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
IUPAC Name2-methylbutane-1-thiol
Traditional Name2-methyl-1-butanethiol
CAS Registry Number1878-18-8
SMILES
CCC(C)CS
InChI Identifier
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI KeyWGQKBCSACFQGQY-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 effect
Organoleptic effect
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point116.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility599.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.814 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP3.06ALOGPS
logP2.42ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability13 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]+121.30931661259
DarkChem[M-H]-116.36931661259
DeepCCS[M+H]+132.39330932474
DeepCCS[M-H]-130.28830932474
DeepCCS[M-2H]-165.89230932474
DeepCCS[M+Na]+140.56730932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.032859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-143.032859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-butanethiolCCC(C)CS992.0Standard polar33892256
2-Methyl-1-butanethiolCCC(C)CS765.4Standard non polar33892256
2-Methyl-1-butanethiolCCC(C)CS805.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-butanethiol,1TMS,isomer #1CCC(C)CS[Si](C)(C)C1016.3Semi standard non polar33892256
2-Methyl-1-butanethiol,1TMS,isomer #1CCC(C)CS[Si](C)(C)C1009.0Standard non polar33892256
2-Methyl-1-butanethiol,1TBDMS,isomer #1CCC(C)CS[Si](C)(C)C(C)(C)C1235.0Semi standard non polar33892256
2-Methyl-1-butanethiol,1TBDMS,isomer #1CCC(C)CS[Si](C)(C)C(C)(C)C1238.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-butanethiol EI-B (Non-derivatized)splash10-0a6u-9000000000-4003a7b64aa50746bc0b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-butanethiol EI-B (Non-derivatized)splash10-0a6u-9000000000-4003a7b64aa50746bc0b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-butanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-3d5107c2e8788ae78e752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-butanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-butanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 10V, Positive-QTOFsplash10-0a4i-3900000000-db655c68fc9fdbc7b3162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 20V, Positive-QTOFsplash10-0ab9-6900000000-dd29d7b611770372c0c42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 40V, Positive-QTOFsplash10-0ab9-9000000000-f885abf6324c955ef4922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 10V, Negative-QTOFsplash10-0udi-1900000000-eb0a5dc840a48094b8ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 20V, Negative-QTOFsplash10-0udi-2900000000-d47f6a9252671b8e91eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 40V, Negative-QTOFsplash10-001i-9000000000-9ac4a706ea29d7c2f83b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 10V, Negative-QTOFsplash10-0udi-0900000000-0a4d8d3d934a27cd2d102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 20V, Negative-QTOFsplash10-0udi-1900000000-ba6927e7bfa906cbd7aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 10V, Positive-QTOFsplash10-00di-9100000000-5a91921e071ae4d8f1902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 20V, Positive-QTOFsplash10-05fr-9000000000-3c1ee04baed5dcee2dff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-butanethiol 40V, Positive-QTOFsplash10-052f-9000000000-e33f687238456de144b42021-09-22Wishart 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
  • Membrane
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 IDFDB014337
KNApSAcK IDNot Available
Chemspider ID15090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15877
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032241
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.. .