1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone

C12H11ClOS — CID 45268403

IUPAC1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C)c(Cl)c2c1C
InChIInChI=1S/C12H11ClOS/c1-6-4-5-9-10(11(6)13)7(2)12(15-9)8(3)14/h4-5H,1-3H3
InChIKeyIZSQYXNWZQFZGE-UHFFFAOYSA-N
MW238.74 g/mol
LogP4.37
Rot. Bonds1

About 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone

1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone (PubChem CID 45268403) has the molecular formula C12H11ClOS and a molecular weight of 238.74 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone
PubChem CID45268403
Molecular FormulaC12H11ClOS
Molecular Weight238.74 g/mol
Exact Mass238.02
IUPAC Name1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccc(C)c(Cl)c2c1C
InChIInChI=1S/C12H11ClOS/c1-6-4-5-9-10(11(6)13)7(2)12(15-9)8(3)14/h4-5H,1-3H3
InChIKeyIZSQYXNWZQFZGE-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone (CID 45268403) is 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone is CC(=O)c1sc2ccc(C)c(Cl)c2c1C.
What is the InChIKey of 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is IZSQYXNWZQFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS/c1-6-4-5-9-10(11(6)13)7(2)12(15-9)8(3)14/h4-5H,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone?
1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 238.74 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 45268403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).