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Showing metabocard for 2-(1-Mercaptoethyl)furan (HMDB0039586)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:24 UTC
Update Date2023-02-21 17:27:01 UTC
HMDB IDHMDB0039586
Secondary Accession Numbers
  • HMDB39586
Metabolite Identification
Common Name2-(1-Mercaptoethyl)furan
Description2-(1-Mercaptoethyl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2-(1-Mercaptoethyl)furan.
Structure
Data?1677000421
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039586 (2-(1-Mercaptoethyl)furan)


  Mrv0541 05061311152D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039586 (2-(1-Mercaptoethyl)furan)

HMDB0039586
     RDKit          3D
2-(1-Mercaptoethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.8845    0.6599   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.6119   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0415    1.3845 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4241   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.4785    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.3412    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.6459   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.0519   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.0025   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.5144   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.4272    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.4016   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.3592    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.1616    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9286    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.9778   -0.9534 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0039586 (2-(1-Mercaptoethyl)furan)


  Mrv0541 05061311152D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3

> <INCHI_KEY>
PIIMQPHZYYVEMS-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.665770856139208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.752355419

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608804391447798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3149937952622435

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
35.83840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039586 (2-(1-Mercaptoethyl)furan)

HMDB0039586
     RDKit          3D
2-(1-Mercaptoethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.8845    0.6599   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.6119   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0415    1.3845 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4241   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.4785    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.3412    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.6459   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.0519   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.0025   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.5144   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.4272    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.4016   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.3592    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.1616    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9286    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.9778   -0.9534 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0039586 (2-(1-Mercaptoethyl)furan)

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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.393   4.390   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    6    8                                                  
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0039586 (2-(1-Mercaptoethyl)furan)

COMPND    HMDB0039586
HETATM    1  C1  UNL     1      -1.885   0.660  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.237  -0.612  -0.250  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.882  -1.042   1.385  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.243  -0.424  -0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.889   0.478   0.630  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.241   0.341   0.394  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.375  -0.646  -0.562  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.171  -1.052  -0.857  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.339   1.002  -1.615  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.930   0.514  -0.994  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.768   1.427   0.106  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.481  -1.402  -0.988  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.120  -0.359   2.370  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.397   1.162   1.322  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.996   0.929   0.898  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.330  -0.978  -0.953  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13
CONECT    4    5    5    8
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0039586 (2-(1-Mercaptoethyl)furan)

CC(S)C1=CC=CO1
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INCHI for HMDB0039586 (2-(1-Mercaptoethyl)furan)

InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(beta-D-Ribofuranosyl)adenineHMDB
3-beta-D-Ribofuranosyl-3H-purin-6-amineHMDB
3-IsoadenosineHMDB
a-Methyl-2-furanmethanethiol, 9ciHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name1-(furan-2-yl)ethane-1-thiol
Traditional Name1-(furan-2-yl)ethanethiol
CAS Registry Number96631-04-8
SMILES
CC(S)C1=CC=CO1
InChI Identifier
InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3
InChI KeyPIIMQPHZYYVEMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point139.00 to 140.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1074 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.439 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.31ALOGPS
logP1.75ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability13.67 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]+124.35231661259
DarkChem[M-H]-121.66631661259
DeepCCS[M+H]+130.89530932474
DeepCCS[M-H]-128.86730932474
DeepCCS[M-2H]-164.41430932474
DeepCCS[M+Na]+139.02530932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Mercaptoethyl)furanCC(S)C1=CC=CO11461.7Standard polar33892256
2-(1-Mercaptoethyl)furanCC(S)C1=CC=CO1928.4Standard non polar33892256
2-(1-Mercaptoethyl)furanCC(S)C1=CC=CO1951.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(1-Mercaptoethyl)furan,1TMS,isomer #1CC(S[Si](C)(C)C)C1=CC=CO11167.1Semi standard non polar33892256
2-(1-Mercaptoethyl)furan,1TMS,isomer #1CC(S[Si](C)(C)C)C1=CC=CO11116.0Standard non polar33892256
2-(1-Mercaptoethyl)furan,1TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C1=CC=CO11384.9Semi standard non polar33892256
2-(1-Mercaptoethyl)furan,1TBDMS,isomer #1CC(S[Si](C)(C)C(C)(C)C)C1=CC=CO11327.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Mercaptoethyl)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r5-9100000000-865d2ce8a87d9311171f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Mercaptoethyl)furan 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-(1-Mercaptoethyl)furan 10V, Positive-QTOFsplash10-004i-1900000000-30ca002c4f46d14a20002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 20V, Positive-QTOFsplash10-004i-3900000000-9cefa6bf89cd95d58d102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 40V, Positive-QTOFsplash10-0292-9100000000-2df7f43ad9f6543888a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 10V, Negative-QTOFsplash10-004i-2900000000-7d088027d3a2a8dc03072016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 20V, Negative-QTOFsplash10-004l-7900000000-111bea6e2fa6088cc5292016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 40V, Negative-QTOFsplash10-03e9-9100000000-d88694181c3413f655c42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 10V, Positive-QTOFsplash10-0002-9000000000-fb82167c8ee9ee283d052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 20V, Positive-QTOFsplash10-0292-9000000000-464095d66ba3cf3a82c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 40V, Positive-QTOFsplash10-014i-9000000000-55e8aa26418a0c929f452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 10V, Negative-QTOFsplash10-0006-9200000000-d67ccb706fc08b6df7dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 20V, Negative-QTOFsplash10-001i-9000000000-fe75c04b8bfe88e8229e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Mercaptoethyl)furan 40V, Negative-QTOFsplash10-001i-9000000000-ba0e983ceeba27c056cb2021-09-22Wishart 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+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 IDFDB019211
KNApSAcK IDNot Available
Chemspider ID458721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526185
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1651241
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.. .