1-(4-methylphenyl)sulfinylpentan-2-one

C12H16O2S — CID 12729196

IUPAC1-(4-methylphenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O2S/c1-3-4-11(13)9-15(14)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyZFKQUVNVWORUCV-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-methylphenyl)sulfinylpentan-2-one

1-(4-methylphenyl)sulfinylpentan-2-one (PubChem CID 12729196) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfinylpentan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfinylpentan-2-one
PubChem CID12729196
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name1-(4-methylphenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O2S/c1-3-4-11(13)9-15(14)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyZFKQUVNVWORUCV-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfinylpentan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfinylpentan-2-one (CID 12729196) is 1-(4-methylphenyl)sulfinylpentan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfinylpentan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfinylpentan-2-one is CCCC(=O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfinylpentan-2-one?
The InChIKey is ZFKQUVNVWORUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-4-11(13)9-15(14)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfinylpentan-2-one?
1-(4-methylphenyl)sulfinylpentan-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfinylpentan-2-one is sourced from PubChem (CID 12729196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).