4-ethylsulfanyl-5,6-dimethyloxan-2-one

C9H16O2S — CID 143427723

IUPAC4-ethylsulfanyl-5,6-dimethyloxan-2-one
SMILESCCSC1CC(=O)OC(C)C1C
InChIInChI=1S/C9H16O2S/c1-4-12-8-5-9(10)11-7(3)6(8)2/h6-8H,4-5H2,1-3H3
InChIKeyPMBLEUKNHAPQMJ-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds2

About 4-ethylsulfanyl-5,6-dimethyloxan-2-one

4-ethylsulfanyl-5,6-dimethyloxan-2-one (PubChem CID 143427723) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-ethylsulfanyl-5,6-dimethyloxan-2-one.

Molecular Properties

Compound Name4-ethylsulfanyl-5,6-dimethyloxan-2-one
PubChem CID143427723
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-ethylsulfanyl-5,6-dimethyloxan-2-one
SMILESCCSC1CC(=O)OC(C)C1C
InChIInChI=1S/C9H16O2S/c1-4-12-8-5-9(10)11-7(3)6(8)2/h6-8H,4-5H2,1-3H3
InChIKeyPMBLEUKNHAPQMJ-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-5,6-dimethyloxan-2-one?
The IUPAC name of 4-ethylsulfanyl-5,6-dimethyloxan-2-one (CID 143427723) is 4-ethylsulfanyl-5,6-dimethyloxan-2-one.
What is the SMILES notation for 4-ethylsulfanyl-5,6-dimethyloxan-2-one?
The canonical SMILES for 4-ethylsulfanyl-5,6-dimethyloxan-2-one is CCSC1CC(=O)OC(C)C1C.
What is the InChIKey of 4-ethylsulfanyl-5,6-dimethyloxan-2-one?
The InChIKey is PMBLEUKNHAPQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-12-8-5-9(10)11-7(3)6(8)2/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-5,6-dimethyloxan-2-one?
4-ethylsulfanyl-5,6-dimethyloxan-2-one has a molecular weight of 188.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5,6-dimethyloxan-2-one is sourced from PubChem (CID 143427723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).