1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone

C11H9ClOS — CID 45272648

IUPAC1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1cc2c(Cl)ccc(C)c2s1
InChIInChI=1S/C11H9ClOS/c1-6-3-4-9(12)8-5-10(7(2)13)14-11(6)8/h3-5H,1-2H3
InChIKeyCDIPVWLRPDCXOU-UHFFFAOYSA-N
MW224.71 g/mol
LogP4.07
Rot. Bonds1

About 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone

1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 45272648) has the molecular formula C11H9ClOS and a molecular weight of 224.71 g/mol. Its IUPAC name is 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID45272648
Molecular FormulaC11H9ClOS
Molecular Weight224.71 g/mol
Exact Mass224.01
IUPAC Name1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1cc2c(Cl)ccc(C)c2s1
InChIInChI=1S/C11H9ClOS/c1-6-3-4-9(12)8-5-10(7(2)13)14-11(6)8/h3-5H,1-2H3
InChIKeyCDIPVWLRPDCXOU-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone (CID 45272648) is 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone is CC(=O)c1cc2c(Cl)ccc(C)c2s1.
What is the InChIKey of 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is CDIPVWLRPDCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClOS/c1-6-3-4-9(12)8-5-10(7(2)13)14-11(6)8/h3-5H,1-2H3.
What are the key properties of 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone?
1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 224.71 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-7-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 45272648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).