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Showing metabocard for 2-Naphthalenethiol (HMDB0029689)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:04 UTC
Update Date2023-02-21 17:19:03 UTC
HMDB IDHMDB0029689
Secondary Accession Numbers
  • HMDB29689
Metabolite Identification
Common Name2-Naphthalenethiol
Description2-Naphthalenethiol belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Naphthalenethiol is an artichoke, creamy, and meaty tasting compound. Based on a literature review a significant number of articles have been published on 2-Naphthalenethiol.
Structure
Data?1676999943
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029689 (2-Naphthalenethiol)

  Mrv0541 02241217562D          

 11 12  0  0  0  0            999 V2000
   -0.0420    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029689 (2-Naphthalenethiol)

HMDB0029689
     RDKit          3D
2-Naphthalenethiol
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7726   -1.1212   -0.8150 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.3842   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.9759   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.5378   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.7803    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    1.3515    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    0.5979    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.7624    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -1.3444   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.5814   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.1348   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.5850    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    1.5655   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.5983    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.4206    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    1.0461    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -1.3465    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -2.4147   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.1994   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0029689 (2-Naphthalenethiol)

  Mrv0541 02241217562D          

 11 12  0  0  0  0            999 V2000
   -0.0420    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029689

> <DATABASE_NAME>
hmdb

> <SMILES>
SC1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

> <INCHI_KEY>
RFCQDOVPMUSZMN-UHFFFAOYSA-N

> <FORMULA>
C10H8S

> <MOLECULAR_WEIGHT>
160.236

> <EXACT_MASS>
160.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.812520438004373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalene-2-thiol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.0559297523333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.739962913226866

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.517999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthalenethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029689 (2-Naphthalenethiol)

HMDB0029689
     RDKit          3D
2-Naphthalenethiol
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7726   -1.1212   -0.8150 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.3842   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.9759   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.5378   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.7803    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    1.3515    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    0.5979    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.7624    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -1.3444   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.5814   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.1348   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.5850    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    1.5655   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.5983    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    2.4206    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    1.0461    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -1.3465    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -2.4147   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.1994   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0029689 (2-Naphthalenethiol)

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      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.308   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.078  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.694  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.308   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.308   1.924   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.694   2.694   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9                                                       
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0029689 (2-Naphthalenethiol)

COMPND    HMDB0029689
HETATM    1  S1  UNL     1       3.773  -1.121  -0.815  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.175  -0.384  -0.466  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.052   0.976  -0.270  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.820   1.538  -0.001  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.333   0.780   0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.567   1.351   0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.719   0.598   0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.594  -0.762   0.237  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.365  -1.344  -0.033  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.217  -0.581  -0.114  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.021  -1.135  -0.382  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.287  -1.585   0.425  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.954   1.566  -0.335  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.708   2.598   0.155  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.648   2.421   0.504  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.686   1.046   0.646  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.502  -1.347   0.305  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.272  -2.415  -0.187  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.114  -2.199  -0.536  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   10
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11
CONECT   11   19
END
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SMILES for HMDB0029689 (2-Naphthalenethiol)

SC1=CC2=C(C=CC=C2)C=C1
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INCHI for HMDB0029689 (2-Naphthalenethiol)

InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H8S
Average Molecular Weight160.236
Monoisotopic Molecular Weight160.034670946
IUPAC Namenaphthalene-2-thiol
Traditional Name2-naphthalenethiol
CAS Registry Number91-60-1
SMILES
SC1=CC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
InChI KeyRFCQDOVPMUSZMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Thiophenol
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point81 °CNot Available
Boiling Point286.00 to 288.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.511 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000875
KNApSAcK IDNot Available
Chemspider ID6791
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Naphthalenethiol
METLIN IDNot Available
PubChem Compound7058
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035811
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.. .