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

C19H14O4S — CID 54681232

IUPAC4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
SMILESO=C(CSc1c(O)cc(-c2ccccc2)oc1=O)c1ccccc1
InChIInChI=1S/C19H14O4S/c20-15-11-17(14-9-5-2-6-10-14)23-19(22)18(15)24-12-16(21)13-7-3-1-4-8-13/h1-11,20H,12H2
InChIKeyHAPIWDDWRKVILV-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.99
Rot. Bonds5

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

4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one (PubChem CID 54681232) has the molecular formula C19H14O4S and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
PubChem CID54681232
Molecular FormulaC19H14O4S
Molecular Weight338.38 g/mol
Exact Mass338.06
IUPAC Name4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
SMILESO=C(CSc1c(O)cc(-c2ccccc2)oc1=O)c1ccccc1
InChIInChI=1S/C19H14O4S/c20-15-11-17(14-9-5-2-6-10-14)23-19(22)18(15)24-12-16(21)13-7-3-1-4-8-13/h1-11,20H,12H2
InChIKeyHAPIWDDWRKVILV-UHFFFAOYSA-N
XLogP3.99
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one?
The IUPAC name of 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one (CID 54681232) is 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one is O=C(CSc1c(O)cc(-c2ccccc2)oc1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one?
The InChIKey is HAPIWDDWRKVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4S/c20-15-11-17(14-9-5-2-6-10-14)23-19(22)18(15)24-12-16(21)13-7-3-1-4-8-13/h1-11,20H,12H2.
What are the key properties of 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one?
4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one has a molecular weight of 338.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one is sourced from PubChem (CID 54681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).