4,7-dichloro-1-benzothiophene-5-carbonitrile

C9H3Cl2NS — CID 91882062

IUPAC4,7-dichloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(Cl)c2sccc2c1Cl
InChIInChI=1S/C9H3Cl2NS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-3H
InChIKeyVBKZPPIBEGGWDX-UHFFFAOYSA-N
MW228.10 g/mol
LogP4.08
Rot. Bonds

About 4,7-dichloro-1-benzothiophene-5-carbonitrile

4,7-dichloro-1-benzothiophene-5-carbonitrile (PubChem CID 91882062) has the molecular formula C9H3Cl2NS and a molecular weight of 228.10 g/mol. Its IUPAC name is 4,7-dichloro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4,7-dichloro-1-benzothiophene-5-carbonitrile
PubChem CID91882062
Molecular FormulaC9H3Cl2NS
Molecular Weight228.10 g/mol
Exact Mass226.94
IUPAC Name4,7-dichloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(Cl)c2sccc2c1Cl
InChIInChI=1S/C9H3Cl2NS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-3H
InChIKeyVBKZPPIBEGGWDX-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-4-hydroxy-1-benzothiophene-5-carbonitrile
CID 130941944
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
4-chloro-7-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130926213
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
4,5-dichloro-7-fluoro-1-benzothiophene
CID 131053718
7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
CID 130951708
2-chlorothiophene-3-carbonitrile
CID 14710956
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130956721
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4,7-dichloro-1-benzothiophene-5-carbonitrile (CID 91882062) is 4,7-dichloro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4,7-dichloro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4,7-dichloro-1-benzothiophene-5-carbonitrile is N#Cc1cc(Cl)c2sccc2c1Cl.
What is the InChIKey of 4,7-dichloro-1-benzothiophene-5-carbonitrile?
The InChIKey is VBKZPPIBEGGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2NS/c10-7-3-5(4-12)8(11)6-1-2-13-9(6)7/h1-3H.
What are the key properties of 4,7-dichloro-1-benzothiophene-5-carbonitrile?
4,7-dichloro-1-benzothiophene-5-carbonitrile has a molecular weight of 228.10 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 91882062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).