3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one

C13H12O4S — CID 54737320

IUPAC3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(S(=O)Cc2ccccc2)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-9-7-11(14)12(13(15)17-9)18(16)8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3
InChIKeyVCFXCBJZVFMIQQ-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.96
Rot. Bonds3

About 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one

3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54737320) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54737320
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(S(=O)Cc2ccccc2)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-9-7-11(14)12(13(15)17-9)18(16)8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3
InChIKeyVCFXCBJZVFMIQQ-UHFFFAOYSA-N
XLogP1.96
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one
CID 54732516
3-[(3-fluorophenyl)methylsulfinyl]-4-hydroxy-6-methylpyran-2-one
CID 54732461
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674
4-hydroxy-6-methyl-3-[(4-phenylphenyl)methyl]pyran-2-one
CID 151649957
2-[(R)-benzylsulfinyl]phenol
CID 139142856
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
CID 122372555
3-[2-(3-aminophenyl)acetyl]-4-hydroxy-6-methylpyran-2-one;hydrochloride
CID 54712377
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
4-hydroxy-6-methyl-2-oxopyran-3-carbaldehyde
CID 135399133
4-hydroxy-3-[[4-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-6-methylpyran-2-one
CID 54736792
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one (CID 54737320) is 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(S(=O)Cc2ccccc2)c(=O)o1.
What is the InChIKey of 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is VCFXCBJZVFMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-9-7-11(14)12(13(15)17-9)18(16)8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3.
What are the key properties of 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one?
3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 264.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfinyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54737320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).