2-(phenylsulfanylmethyl)oxan-3-one

C12H14O2S — CID 14321862

IUPAC2-(phenylsulfanylmethyl)oxan-3-one
SMILESO=C1CCCOC1CSc1ccccc1
InChIInChI=1S/C12H14O2S/c13-11-7-4-8-14-12(11)9-15-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyAXLZYXKZPGQHIE-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.53
Rot. Bonds3

About 2-(phenylsulfanylmethyl)oxan-3-one

2-(phenylsulfanylmethyl)oxan-3-one (PubChem CID 14321862) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)oxan-3-one.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)oxan-3-one
PubChem CID14321862
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-(phenylsulfanylmethyl)oxan-3-one
SMILESO=C1CCCOC1CSc1ccccc1
InChIInChI=1S/C12H14O2S/c13-11-7-4-8-14-12(11)9-15-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyAXLZYXKZPGQHIE-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
Methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
5-(Phenylsulfanyl-methyl)-tetrahydro-furan-2-one
CID 10976691
1-Methoxy-1-(phenylsulfanyl)acetone
CID 12617819
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
(4S)-4-phenylsulfanyloxan-2-one
CID 125492281
(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one
CID 134995765
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
1-Methoxy-3-methyl-1-phenylsulfanylbutan-2-one
CID 146165413
S-phenyl 1,4-dioxane-2-carbothioate
CID 162408871

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)oxan-3-one?
The IUPAC name of 2-(phenylsulfanylmethyl)oxan-3-one (CID 14321862) is 2-(phenylsulfanylmethyl)oxan-3-one.
What is the SMILES notation for 2-(phenylsulfanylmethyl)oxan-3-one?
The canonical SMILES for 2-(phenylsulfanylmethyl)oxan-3-one is O=C1CCCOC1CSc1ccccc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)oxan-3-one?
The InChIKey is AXLZYXKZPGQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-11-7-4-8-14-12(11)9-15-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2.
What are the key properties of 2-(phenylsulfanylmethyl)oxan-3-one?
2-(phenylsulfanylmethyl)oxan-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)oxan-3-one is sourced from PubChem (CID 14321862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).