Summary

IMPPAT Phytochemical identifier: IMPHY012994

Phytochemical name: 3-Vinyl-1,2-dithiin

Synonymous chemical names:
vinyldithiins

External chemical identifiers:
CID:10219489, SureChEMBL:SCHEMBL1300806

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Chemical structure information

SMILES:
C=CC1=CC=CSS1

InChI:
InChI=1S/C6H6S2/c1-2-6-4-3-5-7-8-6/h2-5H,1H2

InChIKey:
LMWHRTZSJLYLAJ-UHFFFAOYSA-N

DeepSMILES:
C=CC=CC=CSS6

Functional groups:
C=CC1=CC=CSS1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CSSC=C1

Scaffold Graph/Node level:
C1CCSSC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dithiins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.514

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Chemical structure download