Record Information
Version1.0
Creation date2010-04-08 22:13:20 UTC
Update date2019-11-26 03:15:17 UTC
Primary IDFDB017820
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isothiocyanato-6-(methylsulfinyl)hexane
Description1-Isothiocyanato-6-(methylsulfinyl)hexane belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Isothiocyanato-6-(methylsulfinyl)hexane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-6-(methylsulfinyl)hexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-6-(methylsulfinyl)hexane.
CAS Number4430-35-7
Structure
Thumb
Synonyms
SynonymSource
1-Isothiocyanato-6-(methylsulphinyl)hexaneGenerator
6-(Methylsulfinyl)hexyl isothiocyanateChEMBL, HMDB, MeSH
6-(Methylsulfinyl)hexyl isothiocyanic acidGenerator, HMDB
6-(Methylsulphinyl)hexyl isothiocyanateGenerator, HMDB
6-(Methylsulphinyl)hexyl isothiocyanic acidGenerator, HMDB
1-isothiocyanato-6-(Methylsulfinyl)hexane, 9ciHMDB
6-MITCMeSH, HMDB
1-Isothiocyanato-6-methanesulphinylhexaneGenerator
1-Isothiocyanato-6-(methylsulfinyl)hexane, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP2.17ALOGPS
logP1.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.77 m³·mol⁻¹ChemAxon
Polarizability23.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15NOS2
IUPAC name1-isothiocyanato-6-methanesulfinylhexane
InChI IdentifierInChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
InChI KeyXQZVZULJKVALRI-UHFFFAOYSA-N
Isomeric SMILESCS(=O)CCCCCCN=C=S
Average Molecular Weight205.341
Monoisotopic Molecular Weight205.059505487
Classification
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfinyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.79%; H 7.36%; N 6.82%; O 7.79%; S 31.23%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -71 (c, 0.84 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Isothiocyanato-6-(methylsulfinyl)hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9400000000-6c802f0595c2e8b453ddSpectrum
Predicted GC-MS1-Isothiocyanato-6-(methylsulfinyl)hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-5930000000-600954737a7a62a22bf42017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1890000000-13858a62257961c2164e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-4910000000-e34e1f55b92aab8ff8c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9100000000-e8f64fb556c25a2272632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-9230000000-75eed8d49b89edda18b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-e20a223d0703cf59e6d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-9000000000-d2bb5112d682ca9aed662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-8090000000-45b8c15a4784ce3a52272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9020000000-b61299d1b2a370674b742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2802cb9fecedce6225b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6u-4940000000-83e9c0d7d0f2786666c72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-63cd8f60683a9936bfe92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-ea70c8b1259eea44f28c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID7991398
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9815648
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38461
CRC / DFC (Dictionary of Food Compounds) IDDDM01-I:LBF18-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference