3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one

C14H12O4S — CID 54724092

IUPAC3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one
SMILESCC(=O)c1c(O)cc(CSc2ccccc2)oc1=O
InChIInChI=1S/C14H12O4S/c1-9(15)13-12(16)7-10(18-14(13)17)8-19-11-5-3-2-4-6-11/h2-7,16H,8H2,1H3
InChIKeyYECGOEBUUZTDOO-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.84
Rot. Bonds4

About 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one

3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one (PubChem CID 54724092) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one
PubChem CID54724092
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one
SMILESCC(=O)c1c(O)cc(CSc2ccccc2)oc1=O
InChIInChI=1S/C14H12O4S/c1-9(15)13-12(16)7-10(18-14(13)17)8-19-11-5-3-2-4-6-11/h2-7,16H,8H2,1H3
InChIKeyYECGOEBUUZTDOO-UHFFFAOYSA-N
XLogP2.84
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
CID 54689163
4-hydroxy-6-[(4-methylphenyl)sulfanylmethyl]-3-(2,4,6-trimethylphenyl)pyran-2-one
CID 118410055
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
1-[4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-yl]ethanone chloride
CID 53352287
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
methyl (3R)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 97265575
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(2-propan-2-ylpyrazol-3-yl)propanoate
CID 97265266
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one (CID 54724092) is 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one is CC(=O)c1c(O)cc(CSc2ccccc2)oc1=O.
What is the InChIKey of 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one?
The InChIKey is YECGOEBUUZTDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-9(15)13-12(16)7-10(18-14(13)17)8-19-11-5-3-2-4-6-11/h2-7,16H,8H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one?
3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one has a molecular weight of 276.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-6-(phenylsulfanylmethyl)pyran-2-one is sourced from PubChem (CID 54724092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).