2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone

C13H16O3S — CID 104756299

IUPAC2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
SMILESCc1ccccc1S(=O)CC(=O)C1CCOC1
InChIInChI=1S/C13H16O3S/c1-10-4-2-3-5-13(10)17(15)9-12(14)11-6-7-16-8-11/h2-5,11H,6-9H2,1H3
InChIKeyQHDBAWDQUGNAHS-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.71
Rot. Bonds4

About 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone

2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone (PubChem CID 104756299) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
PubChem CID104756299
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
SMILESCc1ccccc1S(=O)CC(=O)C1CCOC1
InChIInChI=1S/C13H16O3S/c1-10-4-2-3-5-13(10)17(15)9-12(14)11-6-7-16-8-11/h2-5,11H,6-9H2,1H3
InChIKeyQHDBAWDQUGNAHS-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756231
2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756209
1-cyclohexyl-2-(2-methylphenyl)sulfinylethanone
CID 113449628
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756207
2-(N-ethyl-2-methylanilino)-1-(oxolan-3-yl)ethanone
CID 104749876
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 107659488
1-(4-bromophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638337
2-cyclopentylsulfinyl-1-(oxolan-3-yl)ethanone
CID 104756311
1-(furan-2-yl)-2-(2-methylphenyl)sulfinylethanone
CID 64639348
2-(2-methylphenyl)sulfinyl-1-(2,4,5-trimethylphenyl)ethanone
CID 64638938

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone (CID 104756299) is 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone is Cc1ccccc1S(=O)CC(=O)C1CCOC1.
What is the InChIKey of 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The InChIKey is QHDBAWDQUGNAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-4-2-3-5-13(10)17(15)9-12(14)11-6-7-16-8-11/h2-5,11H,6-9H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone has a molecular weight of 252.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).