4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one

C21H20O3S — CID 54681197

IUPAC4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one
SMILESCc1ccc(C(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C21H20O3S/c1-13(2)16-10-9-14(3)11-19(16)25-20-17(22)12-18(24-21(20)23)15-7-5-4-6-8-15/h4-13,22H,1-3H3
InChIKeyCRSGKCGCLQCBQC-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.60
Rot. Bonds4

About 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one

4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one (PubChem CID 54681197) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one
PubChem CID54681197
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one
SMILESCc1ccc(C(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIInChI=1S/C21H20O3S/c1-13(2)16-10-9-14(3)11-19(16)25-20-17(22)12-18(24-21(20)23)15-7-5-4-6-8-15/h4-13,22H,1-3H3
InChIKeyCRSGKCGCLQCBQC-UHFFFAOYSA-N
XLogP5.60
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-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 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one (CID 54681197) is 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one is Cc1ccc(C(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one?
The InChIKey is CRSGKCGCLQCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-13(2)16-10-9-14(3)11-19(16)25-20-17(22)12-18(24-21(20)23)15-7-5-4-6-8-15/h4-13,22H,1-3H3.
What are the key properties of 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one?
4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one has a molecular weight of 352.46 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one is sourced from PubChem (CID 54681197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).