3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one

C18H14O3S — CID 54689059

IUPAC3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H14O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-11,19H,12H2
InChIKeyQDXWWEZZGVALSV-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.30
Rot. Bonds4

About 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one

3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54689059) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54689059
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H14O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-11,19H,12H2
InChIKeyQDXWWEZZGVALSV-UHFFFAOYSA-N
XLogP4.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54689059) is 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is QDXWWEZZGVALSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-11,19H,12H2.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 310.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54689059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).