Summary

IMPPAT Phytochemical identifier: IMPHY003402

Phytochemical name: 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene

Synonymous chemical names:
5-(4-acetoxy-1-butenyl)-2,2'-bithienyl

External chemical identifiers:
CID:440356, ChEBI:17181, SureChEMBL:SCHEMBL4738045

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Chemical structure information

SMILES:
CC(=O)OCCC#Cc1ccc(s1)c1cccs1

InChI:
InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3

InChIKey:
KHPAKGUGOFYJNA-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC#Cccccs5)ccccs5

Functional groups:
COC(C)=O, cC#CC, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1csc(-c2cccs2)c1

Scaffold Graph/Node level:
C1CSC(C2CCCS2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Bi- and oligothiophenes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.042

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Chemical structure download