6-(METHYLTHIO)HEXYL ISOTHIOCYANATE (CHEM006774)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:17:31 UTC
Update Date2016-11-09 01:09:48 UTC
Accession NumberCHEM006774
Identification
Common Name6-(METHYLTHIO)HEXYL ISOTHIOCYANATE
ClassSmall Molecule
DescriptionA isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6-Isothiocyanatohexyl)(methyl)sulfaneChEBI
6-(Methylthio)hexyl isothiocyanateChEBI
6-Isothiocyanatohexyl methyl sulfideChEBI
6-Methylthiohexyl isothiocyanateChEBI
LesquerellinChEBI
(6-Isothiocyanatohexyl)(methyl)sulphaneGenerator
6-(Methylthio)hexyl isothiocyanic acidGenerator
6-Isothiocyanatohexyl methyl sulphideGenerator
6-Methylthiohexyl isothiocyanic acidGenerator
1-Isothiocyanato-6-(methylthio)-hexaneHMDB
6-MHITCHMDB
1-Isothiocyanato-6-(methylsulphanyl)hexaneHMDB
6-MTITCHMDB
1-Isothiocyanato-6-(methylthio)hexaneChEBI
Chemical FormulaC8H15NS2
Average Molecular Mass189.341 g/mol
Monoisotopic Mass189.065 g/mol
CAS Registry Number4430-39-1
IUPAC Name1-isothiocyanato-6-(methylsulfanyl)hexane
Traditional Name1-isothiocyanato-6-(methylsulfanyl)hexane
SMILESCSCCCCCCN=C=S
InChI IdentifierInChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
InChI KeyYIBXPFAXPUDDTK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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 Solubility0.014 g/LALOGPS
logP3.93ALOGPS
logP3.48ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability22.86 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02fx-9300000000-017fef11b1d6617bf0b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-57872caa9484f78bc71fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-4900000000-8c0e37677aa32021a9aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5l-9100000000-6a3f22cb23905879f2dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-6900000000-834148bdf6f590e4694dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-cc88e645e31e8bcde432Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-72ef04d07441db568eb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-76ecbb6bd71b96115b22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9100000000-30909f1b18303f166b50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074i-9000000000-45035480f5dad1e0f266Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9500000000-3f71e5ea13dcb5ca9de0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-8900000000-860b29ad4400172fa212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-03670b13db85226b9670Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0031574
FooDB IDFDB008195
Phenol Explorer IDNot Available
KNApSAcK IDC00057395
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID144844
ChEBI ID136921
PubChem Compound ID165224
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10822125
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22869685
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23390006
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=27547033
5.
6.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.