Np mrd loader

Showing NP-Card for 2-Pentanethiol (NP0049770)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:17:51 UTC
Updated at2022-03-17 21:17:51 UTC
NP-MRD IDNP0049770
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Pentanethiol
Description(±)-2-Pentanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain (±)-2-Pentanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa) (±)-2-Pentanethiol is a gassy and sulfury tasting compound. Outside of the human body, (±)-2-Pentanethiol has been detected, but not quantified in, guava. This could make (±)-2-pentanethiol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049770 (2-Pentanethiol)


  Mrv0541 05061312422D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for NP0049770 (2-Pentanethiol)

Download
3D SDF for NP0049770 (2-Pentanethiol)

  Mrv0541 05061312422D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
QUSTYFNPKBDELJ-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.96087230019329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-2-thiol

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.369488402333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.094798897997482

> <JCHEM_PKA_STRONGEST_BASIC>
-9.665452881055622

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.6315

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentanethiol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049770 (2-Pentanethiol)
Download
PDB for NP0049770 (2-Pentanethiol)
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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

Download
3D PDB for NP0049770 (2-Pentanethiol)
Download
SMILES for NP0049770 (2-Pentanethiol)
CCCC(C)S
Download
INCHI for NP0049770 (2-Pentanethiol)
InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H12S
Average Mass104.2140 Da
Monoisotopic Mass104.06597 Da
IUPAC Namepentane-2-thiol
Traditional Name2-pentanethiol
CAS Registry Number2084-19-7
SMILES
CCCC(C)S
InChI Identifier
InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
InChI KeyQUSTYFNPKBDELJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Psidium guajavaFooDB
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
logP3.07ALOGPS
logP2.37ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.63 m³·mol⁻¹ChemAxon
Polarizability12.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041010  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020872  
KNApSAcK IDNot Available
Chemspider ID56209  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62424  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available