3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one

C13H11BrO2S — CID 18414747

IUPAC3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCSc1ccc(-c2cc(C)oc(=O)c2Br)cc1
InChIInChI=1S/C13H11BrO2S/c1-8-7-11(12(14)13(15)16-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyUMLXLQJLHFISIR-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.10
Rot. Bonds2

About 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one

3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one (PubChem CID 18414747) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one.

Molecular Properties

Compound Name3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one
PubChem CID18414747
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCSc1ccc(-c2cc(C)oc(=O)c2Br)cc1
InChIInChI=1S/C13H11BrO2S/c1-8-7-11(12(14)13(15)16-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyUMLXLQJLHFISIR-UHFFFAOYSA-N
XLogP4.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one?
The IUPAC name of 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one (CID 18414747) is 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one.
What is the SMILES notation for 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one?
The canonical SMILES for 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one is CSc1ccc(-c2cc(C)oc(=O)c2Br)cc1.
What is the InChIKey of 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one?
The InChIKey is UMLXLQJLHFISIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-8-7-11(12(14)13(15)16-8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3.
What are the key properties of 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one?
3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one has a molecular weight of 311.20 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-4-(4-methylsulfanylphenyl)pyran-2-one is sourced from PubChem (CID 18414747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).