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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
Download

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
ValueSource
2-MercaptonaphthaleneHMDB
2-MERCAPTONAPHTHALENE, pureHMDB
2-NaphthalenthiolHMDB
2-Naphthyl hydrosulfideHMDB
2-Naphthyl mercaptanHMDB
2-Naphthyl thiolHMDB
2-ThionaphtholHMDB
b-ThionaphtholHMDB
beta -MercaptonaphthaleneHMDB
beta -NaphthalenethiolHMDB
beta -Naphthyl mercaptanHMDB
beta -ThionaphtholHMDB
beta-MercaptonaphthaleneHMDB
beta-NaphthalenethiolHMDB
beta-Naphthyl mercaptanHMDB
FEMA 3314HMDB
Renacit 1HMDB
RPA 2HMDB
Rpa no. 2HMDB
thio-2-Naphthol (beta )HMDB
thio-2-Naphthol (beta)HMDB
thio-beta -NaphtholHMDB
ThionaphtholHMDB
Vulcamel TBNHMDB
2-NaphthalenethiolMeSH
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
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.54ALOGPS
logP3.06ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability17.81 ųChemAxon
Number of Rings2ChemAxon
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]+132.23431661259
DarkChem[M-H]-130.6131661259
DeepCCS[M+H]+131.93530932474
DeepCCS[M-H]-128.9230932474
DeepCCS[M-2H]-165.79130932474
DeepCCS[M+Na]+141.28130932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-130.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.53 minutes32390414
Predicted by Siyang on May 30, 202214.6615 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.87 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1922.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid535.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid196.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid332.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid613.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid640.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1102.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid514.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1516.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate556.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA417.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water72.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-NaphthalenethiolSC1=CC2=C(C=CC=C2)C=C12188.4Standard polar33892256
2-NaphthalenethiolSC1=CC2=C(C=CC=C2)C=C11515.3Standard non polar33892256
2-NaphthalenethiolSC1=CC2=C(C=CC=C2)C=C11510.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Naphthalenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=C2C=CC=CC2=C11744.9Semi standard non polar33892256
2-Naphthalenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=C2C=CC=CC2=C11668.8Standard non polar33892256
2-Naphthalenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=C2C=CC=CC2=C12015.8Semi standard non polar33892256
2-Naphthalenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=C2C=CC=CC2=C11860.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthalenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1900000000-a7def3f0094800df66c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthalenethiol 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-Naphthalenethiol 10V, Positive-QTOFsplash10-03di-0900000000-8868fccc8b74f153ae1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Positive-QTOFsplash10-03di-0900000000-e0cb738f5ad76b5d45db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Positive-QTOFsplash10-014i-2900000000-b5d0072316c026ed6f412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-bad33a131e4aa141357c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-96afb7f3df0b14beb73c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Negative-QTOFsplash10-0a4i-0900000000-633b3a875efed2bba1c82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-451861baca39304bf9ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-451861baca39304bf9ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Negative-QTOFsplash10-0a4i-0900000000-360bad8def2896edbed32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Positive-QTOFsplash10-03di-0900000000-9a8f24b5e7475646d26f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Positive-QTOFsplash10-03di-0900000000-9a8f24b5e7475646d26f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Positive-QTOFsplash10-014i-2900000000-ad8244ab2f644455a05f2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 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.. .