2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone

C14H18O3S — CID 104756231

IUPAC2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
SMILESCc1ccc(C)c(S(=O)CC(=O)C2CCOC2)c1
InChIInChI=1S/C14H18O3S/c1-10-3-4-11(2)14(7-10)18(16)9-13(15)12-5-6-17-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyONWRJFQRNWHSHX-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.02
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone

2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone (PubChem CID 104756231) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
PubChem CID104756231
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
SMILESCc1ccc(C)c(S(=O)CC(=O)C2CCOC2)c1
InChIInChI=1S/C14H18O3S/c1-10-3-4-11(2)14(7-10)18(16)9-13(15)12-5-6-17-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyONWRJFQRNWHSHX-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone (CID 104756231) is 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone is Cc1ccc(C)c(S(=O)CC(=O)C2CCOC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
The InChIKey is ONWRJFQRNWHSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-3-4-11(2)14(7-10)18(16)9-13(15)12-5-6-17-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone?
2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone has a molecular weight of 266.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).