CHEBI:173819 - 1-Isothiocyanato-3-phenylpropane

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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-3-phenylpropane
ChEBI ID CHEBI:173819
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C10H11NS
Net Charge 0
Average Mass 177.270
Monoisotopic Mass 177.06122
InChI InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey GRUOGLPIAPZLHJ-UHFFFAOYSA-N
SMILES S=C=NCCCC1=CC=CC=C1
ChEBI Ontology
Outgoing 1-Isothiocyanato-3-phenylpropane (CHEBI:173819) is a benzenes (CHEBI:22712)
IUPAC Name
3-isothiocyanatopropylbenzene
Manual Xrefs Databases
68324 ChemSpider
HMDB0038444 HMDB
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Registry Number Type Source
2627-27-2 CAS Registry Number ChemIDplus