Summary

IMPPAT Phytochemical identifier: IMPHY000588

Phytochemical name: 3-(Acetylthio)-2-methylfuran

Synonymous chemical names:
2-methyl-3-furanthiol acetate

External chemical identifiers:
CID:108765, ChEBI:173663, ZINC:ZINC000002382899, FDASRS:7277JEE7AF, SureChEMBL:SCHEMBL921135

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Chemical structure information

SMILES:
CC(=O)Sc1ccoc1C

InChI:
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3

InChIKey:
PQFIBPDAGFGLBY-UHFFFAOYSA-N

DeepSMILES:
CC=O)Scccoc5C

Functional groups:
cSC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Thioethers

ClassyFire Subclass: Aryl thioethers

NP-Likeness score: -0.276

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Chemical structure download