CHEBI:179058 - 1-Isothiocyanato-4-phenylbutane

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 1-Isothiocyanato-4-phenylbutane
ChEBI ID CHEBI:179058
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C11H13NS
Net Charge 0
Average Mass 191.290
Monoisotopic Mass 191.07687
InChI InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey CCBQOLFAKKAMLD-UHFFFAOYSA-N
SMILES S=C=NCCCCC1=CC=CC=C1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-Isothiocyanato-4-phenylbutane (CHEBI:179058) is a benzenes (CHEBI:22712)
1-Isothiocyanato-4-phenylbutane (CHEBI:179058) is a organic amino compound (CHEBI:50047)
IUPAC Name
4-isothiocyanatobutylbenzene
Manual Xrefs Databases
111185 ChemSpider
HMDB0038443 HMDB
View more database links
Registry Number Type Source
61499-10-3 CAS Registry Number ChemIDplus