3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one

C19H16O4S — CID 118711581

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C(Sc2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C19H16O4S/c20-12-14-11-16(21)17(22)18(23-14)19(13-7-3-1-4-8-13)24-15-9-5-2-6-10-15/h1-11,19-20,22H,12H2
InChIKeyRTMHYNWHDZWBRO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.72
Rot. Bonds5

About 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one (PubChem CID 118711581) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one
PubChem CID118711581
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C(Sc2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C19H16O4S/c20-12-14-11-16(21)17(22)18(23-14)19(13-7-3-1-4-8-13)24-15-9-5-2-6-10-15/h1-11,19-20,22H,12H2
InChIKeyRTMHYNWHDZWBRO-UHFFFAOYSA-N
XLogP3.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one (CID 118711581) is 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one is O=c1cc(CO)oc(C(Sc2ccccc2)c2ccccc2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one?
The InChIKey is RTMHYNWHDZWBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c20-12-14-11-16(21)17(22)18(23-14)19(13-7-3-1-4-8-13)24-15-9-5-2-6-10-15/h1-11,19-20,22H,12H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one has a molecular weight of 340.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl(phenylsulfanyl)methyl]pyran-4-one is sourced from PubChem (CID 118711581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).