4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C21H20O3S — CID 54681293

IUPAC4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIInChI=1S/C21H20O3S/c1-13(2)16-9-4-5-10-19(16)25-20-17(22)12-18(24-21(20)23)15-8-6-7-14(3)11-15/h4-13,22H,1-3H3
InChIKeyJWHJBCAUIIRKGP-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.60
Rot. Bonds4

About 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681293) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681293
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Name4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1
InChIInChI=1S/C21H20O3S/c1-13(2)16-9-4-5-10-19(16)25-20-17(22)12-18(24-21(20)23)15-8-6-7-14(3)11-15/h4-13,22H,1-3H3
InChIKeyJWHJBCAUIIRKGP-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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681293) is 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is Cc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1.
What is the InChIKey of 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is JWHJBCAUIIRKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-13(2)16-9-4-5-10-19(16)25-20-17(22)12-18(24-21(20)23)15-8-6-7-14(3)11-15/h4-13,22H,1-3H3.
What are the key properties of 4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-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-6-(3-methylphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).