4-methyl-3-phenylsulfanyloxan-2-one

C12H14O2S — CID 14862270

IUPAC4-methyl-3-phenylsulfanyloxan-2-one
SMILESCC1CCOC(=O)C1Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-9-7-8-14-12(13)11(9)15-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeySKTMMKDXGACNBB-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.73
Rot. Bonds2

About 4-methyl-3-phenylsulfanyloxan-2-one

4-methyl-3-phenylsulfanyloxan-2-one (PubChem CID 14862270) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-methyl-3-phenylsulfanyloxan-2-one.

Molecular Properties

Compound Name4-methyl-3-phenylsulfanyloxan-2-one
PubChem CID14862270
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-methyl-3-phenylsulfanyloxan-2-one
SMILESCC1CCOC(=O)C1Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-9-7-8-14-12(13)11(9)15-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeySKTMMKDXGACNBB-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyloxan-2-one
CID 13200721
3-(4-tert-butylphenyl)sulfanyloxolan-2-one
CID 4797532
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(2S,3R,6S)-2-methyl-6-phenylsulfanyloxan-3-ol
CID 143275725
(3S)-3-(2-phenylethynyl)oxolan-2-one
CID 125489360
3-(3-hydroxyphenyl)sulfanyloxolan-2-one
CID 104590605
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
CID 15885264

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenylsulfanyloxan-2-one?
The IUPAC name of 4-methyl-3-phenylsulfanyloxan-2-one (CID 14862270) is 4-methyl-3-phenylsulfanyloxan-2-one.
What is the SMILES notation for 4-methyl-3-phenylsulfanyloxan-2-one?
The canonical SMILES for 4-methyl-3-phenylsulfanyloxan-2-one is CC1CCOC(=O)C1Sc1ccccc1.
What is the InChIKey of 4-methyl-3-phenylsulfanyloxan-2-one?
The InChIKey is SKTMMKDXGACNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-7-8-14-12(13)11(9)15-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 4-methyl-3-phenylsulfanyloxan-2-one?
4-methyl-3-phenylsulfanyloxan-2-one has a molecular weight of 222.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenylsulfanyloxan-2-one is sourced from PubChem (CID 14862270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).