Summary

IMPPAT Phytochemical identifier: IMPHY015347

Phytochemical name: 3-Methyl-2-pentadecylthiophene

Synonymous chemical names:
3-methyl-2-pentadecylthiophene

External chemical identifiers:
CID:573858

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCc1sccc1C

InChI:
InChI=1S/C20H36S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(2)17-18-21-20/h17-18H,3-16H2,1-2H3

InChIKey:
XFFVIFATEGUVSA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCcsccc5C

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: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: -0.606

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Chemical structure download