6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one

C16H18O4S — CID 11243701

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one
SMILESCc1cc(=O)c(C(C)C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C16H18O4S/c1-10(2)15-14(17)9-11(3)20-16(15)12-5-7-13(8-6-12)21(4,18)19/h5-10H,1-4H3
InChIKeySILQRUMBIKNHPN-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.14
Rot. Bonds3

About 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one

6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one (PubChem CID 11243701) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one
PubChem CID11243701
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one
SMILESCc1cc(=O)c(C(C)C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C16H18O4S/c1-10(2)15-14(17)9-11(3)20-16(15)12-5-7-13(8-6-12)21(4,18)19/h5-10H,1-4H3
InChIKeySILQRUMBIKNHPN-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one (CID 11243701) is 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one is Cc1cc(=O)c(C(C)C)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one?
The InChIKey is SILQRUMBIKNHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-10(2)15-14(17)9-11(3)20-16(15)12-5-7-13(8-6-12)21(4,18)19/h5-10H,1-4H3.
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one?
6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one has a molecular weight of 306.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-3-propan-2-ylpyran-4-one is sourced from PubChem (CID 11243701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).