AMYL METHYL DISULFIDE (CHEM004730)

Record Information
Version1.0
Creation Date2016-05-19 01:54:11 UTC
Update Date2026-08-23 07:34:27 UTC
Accession NumberCHEM004730
Identification
Common NameAMYL METHYL DISULFIDE
ClassSmall Molecule
Description
Methyl pentyl disulfide is found in chives. Methyl pentyl disulfide is a constituent of chives (Allium schoenoprasum)
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Molecular Mass150.305 g/mol
Monoisotopic Mass150.054 g/mol
CAS Registry Number72437-68-4
IUPAC Name1-(methyldisulfanyl)pentane
Traditional Name1-(methyldisulfanyl)pentane
SMILESCCCCCSSC
InChI IdentifierInChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
InChI KeyVDJXDNLYBDHPHP-UHFFFAOYSA-N
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
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
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031161
FooDB IDFDB003176
Phenol Explorer IDNot Available
KNApSAcK IDC00055985
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID455742
ChEBI IDNot Available
PubChem Compound ID522459
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.