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Showing metabocard for 3-Methyl-2-butanethiol (HMDB0036180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:27 UTC
Update Date2023-02-21 17:25:10 UTC
HMDB IDHMDB0036180
Secondary Accession Numbers
  • HMDB36180
Metabolite Identification
Common Name3-Methyl-2-butanethiol
Description3-Methyl-2-butanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Methyl-2-butanethiol is a beefy, meaty, and repulsive tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butanethiol.
Structure
Data?1677000310
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036180 (3-Methyl-2-butanethiol)


  Mrv0541 05061308552D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036180 (3-Methyl-2-butanethiol)

HMDB0036180
     RDKit          3D
3-Methyl-2-butanethiol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6105    0.5150   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.3373   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.4080    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.1625   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.7673    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.8079    0.2706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.0683   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.4006   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.8892   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.3695   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.1646    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.7665    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.5924    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.2328   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.5378    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.5374    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.8222    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.1785    0.1088 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
Download

3D SDF for HMDB0036180 (3-Methyl-2-butanethiol)


  Mrv0541 05061308552D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036180

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3

> <INCHI_KEY>
BFLXFRNPNMTTAA-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.858706899855289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutane-2-thiol

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2898925636666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071564174759986

> <JCHEM_PKA_STRONGEST_BASIC>
-9.674464747906242

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036180 (3-Methyl-2-butanethiol)

HMDB0036180
     RDKit          3D
3-Methyl-2-butanethiol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6105    0.5150   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.3373   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.4080    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.1625   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.7673    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.8079    0.2706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.0683   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.4006   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.8892   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.3695   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.1646    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.7665    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.5924    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.2328   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.5378    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.5374    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -1.8222    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.1785    0.1088 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0036180 (3-Methyl-2-butanethiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    5                                                  
CONECT    5    3    4    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 HMDB0036180 (3-Methyl-2-butanethiol)

COMPND    HMDB0036180
HETATM    1  C1  UNL     1      -1.611   0.515  -1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.598  -0.337  -0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.979  -0.408   1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.809   0.162  -0.505  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.731  -0.767   0.261  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.979   1.808   0.271  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.567  -0.068  -1.102  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.857   1.401  -0.393  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.269   0.889  -2.006  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.639  -1.370  -0.725  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.346  -1.165   1.650  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.029  -0.766   1.201  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.914   0.592   1.627  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.054   0.233  -1.564  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.800  -0.538   0.038  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.571  -0.537   1.342  1.00  0.00           H  
HETATM   17  H11 UNL     1       1.516  -1.822   0.011  1.00  0.00           H  
HETATM   18  H12 UNL     1       2.348   2.178   0.109  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18
END
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SMILES for HMDB0036180 (3-Methyl-2-butanethiol)

CC(C)C(C)S
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INCHI for HMDB0036180 (3-Methyl-2-butanethiol)

InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dimethylpropyl hydrosulfideHMDB
3-Methyl-2-butylthiolHMDB
3-Methylbutane-2-thiolHMDB
FEMA 3304HMDB
Chemical FormulaC5H12S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
IUPAC Name3-methylbutane-2-thiol
Traditional Name3-methylbutane-2-thiol
CAS Registry Number2084-18-6
SMILES
CC(C)C(C)S
InChI Identifier
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyBFLXFRNPNMTTAA-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 locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility692.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.658 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.61 g/LALOGPS
logP2.56ALOGPS
logP2.29ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.5 m³·mol⁻¹ChemAxon
Polarizability12.86 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]+120.50831661259
DarkChem[M-H]-116.0831661259
DeepCCS[M+H]+127.51930932474
DeepCCS[M-H]-125.41730932474
DeepCCS[M-2H]-161.02930932474
DeepCCS[M+Na]+135.77830932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+128.832859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-145.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-butanethiolCC(C)C(C)S957.7Standard polar33892256
3-Methyl-2-butanethiolCC(C)C(C)S740.3Standard non polar33892256
3-Methyl-2-butanethiolCC(C)C(C)S760.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-2-butanethiol,1TMS,isomer #1CC(C)C(C)S[Si](C)(C)C953.4Semi standard non polar33892256
3-Methyl-2-butanethiol,1TMS,isomer #1CC(C)C(C)S[Si](C)(C)C986.7Standard non polar33892256
3-Methyl-2-butanethiol,1TBDMS,isomer #1CC(C)C(C)S[Si](C)(C)C(C)(C)C1203.3Semi standard non polar33892256
3-Methyl-2-butanethiol,1TBDMS,isomer #1CC(C)C(C)S[Si](C)(C)C(C)(C)C1214.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-024l-9000000000-a76489a10fcbe1e1f6802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-butanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-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 - 3-Methyl-2-butanethiol 10V, Positive-QTOFsplash10-0a4i-6900000000-2b7a1e54d0cf5fb5d8df2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 20V, Positive-QTOFsplash10-0a4i-4900000000-7027a87fd118e43caff62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 40V, Positive-QTOFsplash10-059f-9000000000-f62e62ba3074971477e02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 10V, Negative-QTOFsplash10-0uxr-9800000000-0b55d9fa62b2a80c429c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 20V, Negative-QTOFsplash10-0uxr-6900000000-13e6166d6462c073c6522015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 40V, Negative-QTOFsplash10-001r-9100000000-cc049c5c8da26d14fd3d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 10V, Positive-QTOFsplash10-00di-9100000000-4d3382d4af43805178512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 20V, Positive-QTOFsplash10-05fr-9100000000-1319bd0fc9b1cc2697832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 40V, Positive-QTOFsplash10-0a4l-9000000000-b3b12a4b725d1ec540702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 10V, Negative-QTOFsplash10-0udi-0900000000-0a4d8d3d934a27cd2d102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 20V, Negative-QTOFsplash10-0udi-0900000000-fbe9b24dd505d8953be22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-butanethiol 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24Wishart 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 IDFDB015034
KNApSAcK IDNot Available
Chemspider ID453431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032251
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.. .