Summary

IMPPAT Phytochemical identifier: IMPHY005488

Phytochemical name: Berteroin

Synonymous chemical names:
5-methylthio-pentyl-isothiocyanate, 5-methylthiopentyl isothiocyanate

External chemical identifiers:
CID:206037, ChEMBL:CHEMBL3593947, ChEBI:173803, ZINC:ZINC000002558173, FDASRS:0L0K74BW6T, SureChEMBL:SCHEMBL1020887, MolPort-038-512-764

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Chemical structure information

SMILES:
CSCCCCCN=C=S

InChI:
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3

InChIKey:
HBVIMVJTUQNSEP-UHFFFAOYSA-N

DeepSMILES:
CSCCCCCN=C=S

Functional groups:
CN=C=S, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 0.198

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Chemical structure download