Summary

IMPPAT Phytochemical identifier: IMPHY006843

Phytochemical name: 2,4-Dimethylsulfolane

Synonymous chemical names:
2,5-dimethyl-tetrahydrothiophene

External chemical identifiers:
CID:70483, FDASRS:730490CA09, SureChEMBL:SCHEMBL487047, MolPort-003-932-353

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Chemical structure information

SMILES:
CC1CC(S(=O)(=O)C1)C

InChI:
InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3

InChIKey:
WKFQMDFSDQFAIC-UHFFFAOYSA-N

DeepSMILES:
CCCCS=O)=O)C5))C

Functional groups:
CS(C)(=O)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S1(=O)CCCC1

Scaffold Graph/Node level:
OS1(O)CCCC1

Scaffold Graph level:
CC1(C)CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Thiolanes

NP-Likeness score: -0.418

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Chemical structure download