Summary

IMPPAT Phytochemical identifier: IMPHY016525

Phytochemical name: BBTOAc

Synonymous chemical names:
bbtoac

External chemical identifiers:
CID:134812252

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Chemical structure information

SMILES:
CC(=O)O/C=C/C#Cc1cccs1

InChI:
InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+

InChIKey:
CNZCVNNPCHACGO-XVNBXDOJSA-N

DeepSMILES:
CC=O)O/C=C/C#Cccccs5

Functional groups:
cC#C/C=C/OC(C)=O, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccsc1

Scaffold Graph/Node level:
C1CCSC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP-Likeness score: 1.165

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Chemical structure download