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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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).