1-(4-chlorophenyl)-2-methylsulfinylethanone

C9H9ClO2S — CID 15653943

IUPAC1-(4-chlorophenyl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c1-13(12)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyVTYOLNNBEZFIRT-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.90
Rot. Bonds3

About 1-(4-chlorophenyl)-2-methylsulfinylethanone

1-(4-chlorophenyl)-2-methylsulfinylethanone (PubChem CID 15653943) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methylsulfinylethanone
PubChem CID15653943
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name1-(4-chlorophenyl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c1-13(12)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyVTYOLNNBEZFIRT-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methylsulfinylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-methylsulfinylethanone (CID 15653943) is 1-(4-chlorophenyl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-methylsulfinylethanone is CS(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methylsulfinylethanone?
The InChIKey is VTYOLNNBEZFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-13(12)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-methylsulfinylethanone?
1-(4-chlorophenyl)-2-methylsulfinylethanone has a molecular weight of 216.69 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methylsulfinylethanone is sourced from PubChem (CID 15653943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).