Summary

IMPPAT Phytochemical identifier: IMPHY014567

Phytochemical name: 1,2-Epithiohumulene

Synonymous chemical names:
1,2-epithiohumulene

External chemical identifiers:
CID:101600317

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Chemical structure information

SMILES:
C/C/1=C/CC(C)(C)/C=CCC2(C(CC1)S2)C

InChI:
InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

InChIKey:
RNAZTWUZAUOIKC-QZFXXANLSA-N

DeepSMILES:
C/C=C/CCC)C)/C=CCCCCC%11))S3))C

Functional groups:
C/C=C(C)C, C/C=CC, CC1SC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2SC2CC=CCC1

Scaffold Graph/Node level:
C1CCCCC2SC2CCCC1

Scaffold Graph level:
C1CCCCC2CC2CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Thiiranes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 2.359

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Chemical structure download