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Showing NP-Card for 1-hexanethiol (NP0237942)

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Record Information
Version2.0
Created at2022-09-06 21:13:31 UTC
Updated at2022-09-06 21:13:31 UTC
NP-MRD IDNP0237942
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-hexanethiol
Description1-Hexanethiol, also known as hexane-1-thiol or 1-hexylthiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Hexanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Hexanethiol is a burnt, fat, and fatty tasting compound. 1-hexanethiol is found in Mephitis mephitis. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0237942 (1-hexanethiol)


  Mrv0541 05061311252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0237942 (1-hexanethiol)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0288    0.7738    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    0.6960   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.7267   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -0.8616   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2383    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.3665    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.4585   -0.9551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.7073   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.7750    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -0.0529    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.2922   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    1.1694    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -1.2205   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.3331    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.9091   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.3733   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.8779    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.7357    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4594    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    0.0110    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.5161   -0.6922 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  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
Download

3D SDF for NP0237942 (1-hexanethiol)


  Mrv0541 05061311252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
PMBXCGGQNSVESQ-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.381775559580863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1-thiol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.9458286719999998

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823951068713

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384415102

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.3655

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0237942 (1-hexanethiol)

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PDB for NP0237942 (1-hexanethiol)
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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0237942 (1-hexanethiol)
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SMILES for NP0237942 (1-hexanethiol)
CCCCCCS
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INCHI for NP0237942 (1-hexanethiol)
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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Synonyms
ValueSource
Hexane-1-thiolHMDB
1-HexylthiolHMDB
1-MercaptohexaneHMDB
FEMA 3842HMDB
Hexan-1-thiolHMDB
HexanethiolHMDB
Hexyl mercaptanHMDB
HexylthiolHMDB
Mercaptan C6HMDB
N-HexanethiolHMDB
N-Hexyl mercaptanHMDB
N-HexylmercaptanHMDB
N-HexylthiolHMDB
Chemical FormulaC6H14S
Average Mass118.2400 Da
Monoisotopic Mass118.08162 Da
IUPAC Namehexane-1-thiol
Traditional Name1-hexanethiol
CAS Registry NumberNot Available
SMILES
CCCCCCS
InChI Identifier
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyPMBXCGGQNSVESQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mephitis mephitisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiols  
Sub ClassAlkylthiols  
Direct ParentAlkylthiols  
Alternative Parents
Substituents
  • Alkylthiol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.65ALOGPS
logP2.95ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.37 m³·mol⁻¹ChemAxon
Polarizability15.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039806  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019456  
KNApSAcK IDNot Available
Chemspider ID7815  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8106  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]