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Showing metabocard for Pyrazineethanethiol (HMDB0037169)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:40 UTC
Update Date2023-02-21 17:25:40 UTC
HMDB IDHMDB0037169
Secondary Accession Numbers
  • HMDB37169
Metabolite Identification
Common NamePyrazineethanethiol
DescriptionPyrazineethanethiol belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazineethanethiol is a cabbage, meaty, and sulfurous tasting compound. Based on a literature review very few articles have been published on Pyrazineethanethiol.
Structure
Data?1677000340
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037169 (Pyrazineethanethiol)


  Mrv0541 02241219142D          

  9  9  0  0  0  0            999 V2000
   -1.7843    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.8234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037169 (Pyrazineethanethiol)

HMDB0037169
     RDKit          3D
Pyrazineethanethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.6412   -0.5177   -0.4840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.0824   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.9706    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.3763    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3866    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.9327    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    0.7293   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.0331   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.5727   -1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.5219   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    0.3827   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    0.9949    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.8850   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.1104    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.5246    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.1225   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.2117   -1.9797 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
Download

3D SDF for HMDB0037169 (Pyrazineethanethiol)


  Mrv0541 02241219142D          

  9  9  0  0  0  0            999 V2000
   -1.7843    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.8234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037169

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2

> <INCHI_KEY>
QKVWBAMZPUHCMO-UHFFFAOYSA-N

> <FORMULA>
C6H8N2S

> <MOLECULAR_WEIGHT>
140.206

> <EXACT_MASS>
140.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.784860919873719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrazin-2-yl)ethane-1-thiol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3404052173333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.146776250230179

> <JCHEM_PKA_STRONGEST_BASIC>
1.135915109627681

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
38.765899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazineethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037169 (Pyrazineethanethiol)

HMDB0037169
     RDKit          3D
Pyrazineethanethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.6412   -0.5177   -0.4840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.0824   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.9706    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.3763    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3866    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.9327    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    0.7293   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.0331   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.5727   -1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    0.5219   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    0.3827   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    0.9949    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.8850   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.1104    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    0.5246    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.1225   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.2117   -1.9797 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0037169 (Pyrazineethanethiol)

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  C   UNK     0      -3.331   0.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.331  -0.767   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.001  -1.537   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.668  -0.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.668   0.774   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.001   1.537   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.662   1.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000   0.774   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       3.331   1.537   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0037169 (Pyrazineethanethiol)

COMPND    HMDB0037169
HETATM    1  S1  UNL     1      -3.641  -0.518  -0.484  1.00  0.00           S  
HETATM    2  C1  UNL     1      -1.940   0.082  -0.511  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.014  -0.971   0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.367  -0.376   0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.863   0.387   1.064  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.098   0.933   1.029  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.868   0.729  -0.045  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.378  -0.033  -1.087  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.153  -0.573  -1.049  1.00  0.00           N  
HETATM   10  H1  UNL     1      -4.478   0.522  -0.970  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.599   0.383  -1.522  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.808   0.995   0.129  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.023  -1.885  -0.506  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.280  -1.110   1.147  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.196   0.525   1.920  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.864   1.123  -0.165  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.997  -0.212  -1.980  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7
CONECT    7    8   16
CONECT    8    9    9   17
END
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SMILES for HMDB0037169 (Pyrazineethanethiol)

SCCC1=CN=CC=N1
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INCHI for HMDB0037169 (Pyrazineethanethiol)

InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Mercaptoethyl)pyrazineHMDB
2-Pyrazin-2-ylethanethiolHMDB
2-PyrazineethanethiolHMDB
2-Pyrazinyl-ethanethiolHMDB
2-PyrazinylethanethiolHMDB
2-PyrazinylethylmercaptanHMDB
FEMA 3230HMDB
MercaptoethylpyrazineHMDB
Pyrazine ethanethiolHMDB
Pyrazinyl ethanethiolHMDB
Chemical FormulaC6H8N2S
Average Molecular Weight140.206
Monoisotopic Molecular Weight140.040818956
IUPAC Name2-(pyrazin-2-yl)ethane-1-thiol
Traditional Namepyrazineethanethiol
CAS Registry Number35250-53-4
SMILES
SCCC1=CN=CC=N1
InChI Identifier
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
InChI KeyQKVWBAMZPUHCMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Alkylthiol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 to 110.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.769 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP1.03ALOGPS
logP0.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)10.15ChemAxon
pKa (Strongest Basic)1.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.77 m³·mol⁻¹ChemAxon
Polarizability14.78 ųChemAxon
Number of Rings1ChemAxon
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]+126.39631661259
DarkChem[M-H]-123.6231661259
DeepCCS[M+H]+124.98830932474
DeepCCS[M-H]-122.06130932474
DeepCCS[M-2H]-158.60430932474
DeepCCS[M+Na]+133.5530932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrazineethanethiolSCCC1=CN=CC=N11797.2Standard polar33892256
PyrazineethanethiolSCCC1=CN=CC=N11187.6Standard non polar33892256
PyrazineethanethiolSCCC1=CN=CC=N11253.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrazineethanethiol,1TMS,isomer #1C[Si](C)(C)SCCC1=CN=CC=N11541.3Semi standard non polar33892256
Pyrazineethanethiol,1TMS,isomer #1C[Si](C)(C)SCCC1=CN=CC=N11508.4Standard non polar33892256
Pyrazineethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCC1=CN=CC=N11791.6Semi standard non polar33892256
Pyrazineethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCC1=CN=CC=N11738.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazineethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-295746f33e48770d43ea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazineethanethiol 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 - Pyrazineethanethiol 10V, Positive-QTOFsplash10-0006-0900000000-e99e78614be95d5a419d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 20V, Positive-QTOFsplash10-052f-1900000000-054a272d9c4580c7e9cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 40V, Positive-QTOFsplash10-0zgi-9100000000-eb590d5d91f1b8aec7b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 10V, Negative-QTOFsplash10-000i-2900000000-89d4ce272f8135cb25202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 20V, Negative-QTOFsplash10-000i-3900000000-cccd3d82f5867dbc810b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 40V, Negative-QTOFsplash10-001i-9000000000-ec37ce3f05bb73c8cc4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 10V, Positive-QTOFsplash10-052f-0900000000-ff180ebdd3469389182a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 20V, Positive-QTOFsplash10-0a59-8900000000-274eab7f0c6aa94f1e702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 40V, Positive-QTOFsplash10-0v0u-9000000000-d828212a46fcc1358a7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 10V, Negative-QTOFsplash10-000i-0900000000-7c91d95ffd94e6baefe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 20V, Negative-QTOFsplash10-052u-4900000000-55fd15db7839927523d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazineethanethiol 40V, Negative-QTOFsplash10-001i-9000000000-a4c25614d0d2f04bacae2021-09-22Wishart 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
  • 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 IDFDB016165
KNApSAcK IDNot Available
Chemspider ID55803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61945
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035631
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.. .