1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane

C12H13ClOS — CID 142134856

IUPAC1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
SMILESCC.CC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H7ClOS.C2H6/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-2/h2-5H,1H3;1-2H3
InChIKeyFZVJPNFXURQKCW-UHFFFAOYSA-N
MW240.75 g/mol
LogP4.78
Rot. Bonds1

About 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane

1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane (PubChem CID 142134856) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
PubChem CID142134856
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
SMILESCC.CC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C10H7ClOS.C2H6/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-2/h2-5H,1H3;1-2H3
InChIKeyFZVJPNFXURQKCW-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
1-(6-bromo-3-chloro-1-benzothiophen-2-yl)ethanone
CID 131145979
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-1-benzothiophene-2-carbonyl azide
CID 12937910
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane (CID 142134856) is 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane is CC.CC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane?
The InChIKey is FZVJPNFXURQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS.C2H6/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10;1-2/h2-5H,1H3;1-2H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane?
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane has a molecular weight of 240.75 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane is sourced from PubChem (CID 142134856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).