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

Analyze 4-ethylsulfanyl-5,6-dimethyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Ethyl 3-(4-thianyl)propionate
CID 20143673
5-[2-[3-(6-Oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633466
2-(Thian-3-yl)ethyl propanoate
CID 57264221
(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
CID 59832156
1-Methylsulfanyl-3-(oxan-4-yl)propan-2-one
CID 62692335
Ethyl 3-Oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanoate
CID 69929626
Propan-2-yl thiane-2-carboxylate
CID 80595637
Propan-2-yl 2-(thian-4-yl)acetate
CID 80709746
Ethyl 2-(thian-3-yl)acetate
CID 118544529
Ethyl 3-acetylsulfanyl-5-methylhexanoate
CID 134294475
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935

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).