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Showing NP-Card for 1-Pentanesulfenothioic acid (NP0046117)

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Record Information
Version2.0
Created at2022-03-17 19:48:43 UTC
Updated at2022-03-17 19:48:43 UTC
NP-MRD IDNP0046117
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Pentanesulfenothioic acid
Description1-Pentanesulfenothioic acid, also known as 1-pentanesulphenothioate or pentyl hydrodisulfide, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). 1-Pentanesulfenothioic acid is a very weakly acidic compound (based on its pKa). Outside of the human body, 1-Pentanesulfenothioic acid is found, on average, in the highest concentration within chives. 1-Pentanesulfenothioic acid has also been detected, but not quantified in, onion-family vegetables. This could make 1-pentanesulfenothioic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046117 (1-Pentanesulfenothioic acid)


  Mrv0541 05061305462D          

  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
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0046117 (1-Pentanesulfenothioic acid)

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3D SDF for NP0046117 (1-Pentanesulfenothioic acid)

  Mrv0541 05061305462D          

  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
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCSS

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3

> <INCHI_KEY>
DPLYGYOSWLFGGY-UHFFFAOYSA-N

> <FORMULA>
C5H12S2

> <MOLECULAR_WEIGHT>
136.279

> <EXACT_MASS>
136.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.151432701305996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1-dithioperoxol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.9397510906666664

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45904077633399

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane-1-dithioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046117 (1-Pentanesulfenothioic acid)
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PDB for NP0046117 (1-Pentanesulfenothioic acid)
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  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       9.955   2.667   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    7                                                       
CONECT    6    7                                                            
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0046117 (1-Pentanesulfenothioic acid)
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SMILES for NP0046117 (1-Pentanesulfenothioic acid)
CCCCCSS
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INCHI for NP0046117 (1-Pentanesulfenothioic acid)
InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3
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Synonyms
ValueSource
1-PentanesulfenothioateGenerator
1-PentanesulphenothioateGenerator
1-Pentanesulphenothioic acidGenerator
Pentyl hydrodisulfideHMDB
Chemical FormulaC5H12S2
Average Mass136.2790 Da
Monoisotopic Mass136.03804 Da
IUPAC Namepentane-1-dithioperoxol
Traditional Namepentane-1-dithioperoxol
CAS Registry Number86849-52-7
SMILES
CCCCCSS
InChI Identifier
InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3
InChI KeyDPLYGYOSWLFGGY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium schoenoprasumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfenyl compounds  
Sub ClassNot Available
Direct ParentSulfenyl compounds  
Alternative Parents
Substituents
  • Sulfenyl compound
    • 

  • 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
logP2.99ALOGPS
logP2.94ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.58 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031160  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003175  
KNApSAcK IDNot Available
Chemspider ID13627664  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21251947  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available