2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone

C14H18O3S — CID 104756209

IUPAC2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
SMILESCc1ccccc1CS(=O)CC(=O)C1CCOC1
InChIInChI=1S/C14H18O3S/c1-11-4-2-3-5-13(11)9-18(16)10-14(15)12-6-7-17-8-12/h2-5,12H,6-10H2,1H3
InChIKeyQOZXYOZKCLAOQC-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.85
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone

2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone (PubChem CID 104756209) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
PubChem CID104756209
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
SMILESCc1ccccc1CS(=O)CC(=O)C1CCOC1
InChIInChI=1S/C14H18O3S/c1-11-4-2-3-5-13(11)9-18(16)10-14(15)12-6-7-17-8-12/h2-5,12H,6-10H2,1H3
InChIKeyQOZXYOZKCLAOQC-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756299
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756207
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756231
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(S)-(2-methylphenyl)methylsulfinyl]ethanone
CID 95318677
2-(N-ethyl-2-methylanilino)-1-(oxolan-3-yl)ethanone
CID 104749876
2-(2,3-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 107307902
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
CID 107511627
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490
2-(2-fluoro-3-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 107659488
2-(2,6-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 63563601
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone (CID 104756209) is 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone is Cc1ccccc1CS(=O)CC(=O)C1CCOC1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The InChIKey is QOZXYOZKCLAOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-4-2-3-5-13(11)9-18(16)10-14(15)12-6-7-17-8-12/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone has a molecular weight of 266.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).