2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone

C13H15ClOS — CID 105080654

IUPAC2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccccc2Cl)CCCS1
InChIInChI=1S/C13H15ClOS/c1-13(7-4-8-16-13)12(15)9-10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVNOBGGSZUDUXBF-UHFFFAOYSA-N
MW254.78 g/mol
LogP3.74
Rot. Bonds3

About 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone

2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone (PubChem CID 105080654) has the molecular formula C13H15ClOS and a molecular weight of 254.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone
PubChem CID105080654
Molecular FormulaC13H15ClOS
Molecular Weight254.78 g/mol
Exact Mass254.05
IUPAC Name2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccccc2Cl)CCCS1
InChIInChI=1S/C13H15ClOS/c1-13(7-4-8-16-13)12(15)9-10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVNOBGGSZUDUXBF-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone (CID 105080654) is 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone is CC1(C(=O)Cc2ccccc2Cl)CCCS1.
What is the InChIKey of 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
The InChIKey is VNOBGGSZUDUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClOS/c1-13(7-4-8-16-13)12(15)9-10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone?
2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone has a molecular weight of 254.78 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(2-methylthiolan-2-yl)ethanone is sourced from PubChem (CID 105080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).