Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018180

Phytochemical name: 1,3-Oxathiane, 5-isopropyl-2-methyl-

Synonymous chemical names:
1,3-Oxathiane, 5-isopropyl-2-methyl-

External chemical identifiers:
CID:CID_557922

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Chemical structure information

SMILES:
CC1OCC(CS1)C(C)C

InChI:
InChI=1S/C8H16OS/c1-6(2)8-4-9-7(3)10-5-8/h6-8H,4-5H2,1-3H3

InChIKey:
JSHXMLHPTWVJRP-UHFFFAOYSA-N

DeepSMILES:
CCOCCCS6))CC)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 Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 0.488

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Chemical structure download