Summary

IMPPAT Phytochemical identifier: IMPHY012634

Phytochemical name: 2,5-Dibutylthiophene

Synonymous chemical names:
2,5-dibutylthiophene

External chemical identifiers:
CID:592857, SureChEMBL:SCHEMBL8564647

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Chemical structure information

SMILES:
CCCCc1ccc(s1)CCCC

InChI:
InChI=1S/C12H20S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h9-10H,3-8H2,1-2H3

InChIKey:
NHLXPPMDOYFYFF-UHFFFAOYSA-N

DeepSMILES:
CCCCccccs5)CCCC

Functional groups:
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: Thiophenes

ClassyFire Subclass: 2,5-disubstituted thiophenes

NP-Likeness score: -0.832

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Chemical structure download