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Showing NP-Card for Methyl pentyl disulfide (NP0046118)

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Record Information
Version2.0
Created at2022-03-17 19:48:45 UTC
Updated at2022-03-17 19:48:45 UTC
NP-MRD IDNP0046118
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl pentyl disulfide
DescriptionMethyl pentyl disulfide, also known as 1-(methyldisulfanyl)pentane or 2,3-dithiaoctane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl pentyl disulfide is possibly neutral. Methyl pentyl disulfide is an onion and sulfurous tasting compound. Outside of the human body, Methyl pentyl disulfide has been detected, but not quantified in, chives and onion-family vegetables. This could make methyl pentyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046118 (Methyl pentyl disulfide)


  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for NP0046118 (Methyl pentyl disulfide)

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3D SDF for NP0046118 (Methyl pentyl disulfide)

  Mrv0541 05061305462D          

  8  7  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCSSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3

> <INCHI_KEY>
VDJXDNLYBDHPHP-UHFFFAOYSA-N

> <FORMULA>
C6H14S2

> <MOLECULAR_WEIGHT>
150.305

> <EXACT_MASS>
150.053691828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.076338289945323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methyldisulfanyl)pentane

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.092899110666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.594

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methyldisulfanyl)pentane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046118 (Methyl pentyl disulfide)
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PDB for NP0046118 (Methyl pentyl disulfide)
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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    2    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0046118 (Methyl pentyl disulfide)
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SMILES for NP0046118 (Methyl pentyl disulfide)
CCCCCSSC
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INCHI for NP0046118 (Methyl pentyl disulfide)
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
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Synonyms
ValueSource
Methyl pentyl disulphideGenerator
1-(Methyldisulfanyl)pentaneHMDB
2,3-DithiaoctaneHMDB
Amyl methyl disulfideHMDB
Disulfide, methyl pentylHMDB
Methyl N-amyl disulfideHMDB
Methyl N-pentyl disulphideHMDB
Methyl pentyl disulfide, 9ciHMDB
1-(Methyldisulphanyl)pentaneGenerator
Chemical FormulaC6H14S2
Average Mass150.3050 Da
Monoisotopic Mass150.05369 Da
IUPAC Name1-(methyldisulfanyl)pentane
Traditional Name1-(methyldisulfanyl)pentane
CAS Registry Number72437-68-4
SMILES
CCCCCSSC
InChI Identifier
InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
InChI KeyVDJXDNLYBDHPHP-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 dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassDialkyldisulfides  
Direct ParentDialkyldisulfides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • 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
logP3.4ALOGPS
logP3.09ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.59 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031161  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003176  
KNApSAcK IDNot Available
Chemspider ID455742  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522459  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available