Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:138799 - 1-isothiocyanato-6-(methylsulfinyl)hexane
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
1-isothiocyanato-6-(methylsulfinyl)hexane
ChEBI ID
CHEBI:138799
Stars
This entity has been manually annotated by a third party.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C8H15NOS2
Net Charge
0
Average Mass
205.343
Monoisotopic Mass
205.05951
InChI
InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
InChIKey
XQZVZULJKVALRI-UHFFFAOYSA-N
SMILES
S(=O)(CCCCCCN=C=S)C
ChEBI Ontology
Outgoing
1-isothiocyanato-6-(methylsulfinyl)hexane (
CHEBI:138799
)
is a
sulfoxide (
CHEBI:22063
)
Synonym
Source
6-(methylsulfinyl)hexyl isothiocyanate
ChEBI
Manual Xrefs
Databases
7991398
ChemSpider
HMDB0038461
HMDB
View more database links
Last Modified
23 October 2017