Summary

IMPPAT Phytochemical identifier: IMPHY000404

Phytochemical name: 2-Methyl-4-propyl-1,3-oxathiane

Synonymous chemical names:
2-methyl-4-propyl-1,3-oxathiane

External chemical identifiers:
CID:101010, ChEMBL:CHEMBL3183970, ChEBI:87335, SureChEMBL:SCHEMBL238101, MolPort-003-960-142

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Chemical structure information

SMILES:
CCCC1CCOC(S1)C

InChI:
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3

InChIKey:
GKGOLPMYJJXRGD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOCS6)C

Functional groups:
COC(C)SC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COCSC1

Scaffold Graph/Node level:
C1COCSC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxathianes

NP-Likeness score: 0.415

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Chemical structure download