3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one

C19H16O4S — CID 54681369

IUPAC3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
SMILESCOc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C19H16O4S/c1-22-15-9-5-8-14(10-15)17-11-16(20)18(19(21)23-17)24-12-13-6-3-2-4-7-13/h2-11,20H,12H2,1H3
InChIKeyNVZVGKLRFXDTRT-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.31
Rot. Bonds5

About 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one

3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one (PubChem CID 54681369) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
PubChem CID54681369
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
SMILESCOc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C19H16O4S/c1-22-15-9-5-8-14(10-15)17-11-16(20)18(19(21)23-17)24-12-13-6-3-2-4-7-13/h2-11,20H,12H2,1H3
InChIKeyNVZVGKLRFXDTRT-UHFFFAOYSA-N
XLogP4.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Methoxybenzylthio)-2-phenylacetic acid
CID 320577
4-hydroxy-6-(4-hydroxyphenyl)-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681223
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54689059
3-[2-Carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097579
3-[2-Carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097580
5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54689010
4-hydroxy-3-[(2-phenoxyethyl)sulfanyl]-2H-chromen-2-one
CID 54686609
3-[2-Carboxyethylsulfanyl-(3-tridecoxyphenyl)methyl]sulfanylpropanoic acid
CID 44281963
3-[2-carboxyethylsulfanyl-[3-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
CID 44282432
2-[(3-Methoxyphenyl)methylsulfanyl]acetic acid
CID 323071
3-(Benzylthio)-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one
CID 54681234

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one (CID 54681369) is 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one is COc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one?
The InChIKey is NVZVGKLRFXDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-22-15-9-5-8-14(10-15)17-11-16(20)18(19(21)23-17)24-12-13-6-3-2-4-7-13/h2-11,20H,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one has a molecular weight of 340.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one is sourced from PubChem (CID 54681369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).