1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone

C11H9ClO2S2 — CID 45104329

IUPAC1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H9ClO2S2/c1-16(14)6-9(13)11-5-7-8(12)3-2-4-10(7)15-11/h2-5H,6H2,1H3
InChIKeyLRHFAAMLYNDUCD-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone

1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone (PubChem CID 45104329) has the molecular formula C11H9ClO2S2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone
PubChem CID45104329
Molecular FormulaC11H9ClO2S2
Molecular Weight272.78 g/mol
Exact Mass271.97
IUPAC Name1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H9ClO2S2/c1-16(14)6-9(13)11-5-7-8(12)3-2-4-10(7)15-11/h2-5H,6H2,1H3
InChIKeyLRHFAAMLYNDUCD-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The IUPAC name of 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone (CID 45104329) is 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone is CS(=O)CC(=O)c1cc2c(Cl)cccc2s1.
What is the InChIKey of 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
The InChIKey is LRHFAAMLYNDUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S2/c1-16(14)6-9(13)11-5-7-8(12)3-2-4-10(7)15-11/h2-5H,6H2,1H3.
What are the key properties of 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone?
1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone has a molecular weight of 272.78 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-benzothiophen-2-yl)-2-methylsulfinylethanone is sourced from PubChem (CID 45104329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).