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Showing metabocard for 2-Methoxybenzenethiol (HMDB0032571)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:33 UTC
Update Date2023-02-21 17:22:22 UTC
HMDB IDHMDB0032571
Secondary Accession Numbers
  • HMDB32571
Metabolite Identification
Common Name2-Methoxybenzenethiol
Description2-Methoxybenzenethiol, also known as 2-methoxy thiophenol or 2-mercaptoanisole, belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. Based on a literature review very few articles have been published on 2-Methoxybenzenethiol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032571 (2-Methoxybenzenethiol)

  Mrv0541 05061306342D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032571 (2-Methoxybenzenethiol)

HMDB0032571
     RDKit          3D
2-Methoxybenzenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5676   -0.5542    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.5147    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2373    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.0135   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3080   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.3200   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.9350   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.2240    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    2.8663    0.6761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4440    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.1939    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.8504   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.7846   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.3011   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.5280   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    1.6971   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.8233    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0032571 (2-Methoxybenzenethiol)

  Mrv0541 05061306342D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032571

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHI_KEY>
DSCJETUEDFKYGN-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.683735511911753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxybenzene-1-thiol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.90878173

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.114345717499192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857721588919449

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioguaiacol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032571 (2-Methoxybenzenethiol)

HMDB0032571
     RDKit          3D
2-Methoxybenzenethiol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5676   -0.5542    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.5147    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2373    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.0135   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3080   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.3200   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.9350   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.2240    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    2.8663    0.6761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4440    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -0.1939    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.8504   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.7846   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.3011   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.5280   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    1.6971   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    2.8233    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0032571 (2-Methoxybenzenethiol)

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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    1    6                                                       
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032571 (2-Methoxybenzenethiol)

COMPND    HMDB0032571
HETATM    1  C1  UNL     1       2.568  -0.554   0.265  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.649   0.515   0.384  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.312   0.237   0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.116  -1.014  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.430  -1.308  -0.594  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.389  -0.320  -0.502  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.978   0.935  -0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.662   1.224   0.180  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.197   2.866   0.676  1.00  0.00           S  
HETATM   10  H1  UNL     1       2.275  -1.444   0.844  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.583  -0.194   0.533  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.621  -0.850  -0.815  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.667  -1.785  -0.366  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.730  -2.301  -0.898  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.439  -0.528  -0.730  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.750   1.697  -0.048  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.016   2.823   1.394  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17
END
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SMILES for HMDB0032571 (2-Methoxybenzenethiol)

COC1=CC=CC=C1S
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INCHI for HMDB0032571 (2-Methoxybenzenethiol)

InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methoxy-benzenethiolHMDB
2-MercaptoanisoleHMDB
2-Methoxy thiophenolHMDB
2-Methoxybenzenethiol, 9ciHMDB
2-MethoxythiophenolHMDB
O-Methoxy-benzenethiolHMDB
O-MethoxybenzenethiolHMDB
O-MethoxythiophenolHMDB
ThioguaiacolHMDB
2-MethoxybenzenethiolMeSH
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name2-methoxybenzene-1-thiol
Traditional Namethioguaiacol
CAS Registry Number7217-59-6
SMILES
COC1=CC=CC=C1S
InChI Identifier
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChI KeyDSCJETUEDFKYGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Thiophenol
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Arylthiol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point99.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility362.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.235 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB010506
KNApSAcK IDNot Available
Chemspider ID22107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046461
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.. .