Summary

IMPPAT Phytochemical identifier: IMPHY003381

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

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

External chemical identifiers:
CID:440357, ChEMBL:CHEMBL2252907, ChEBI:16887, SureChEMBL:SCHEMBL498705

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Chemical structure information

SMILES:
OCCC#Cc1ccc(s1)c1cccs1

InChI:
InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2

InChIKey:
ASKPCVROMAYWEF-UHFFFAOYSA-N

DeepSMILES:
OCCC#Cccccs5)ccccs5

Functional groups:
CO, 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 acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: -0.198

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Chemical structure download