2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile

C10H5Cl2NS — CID 130883941

IUPAC2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C10H5Cl2NS/c11-8-2-1-7-6(3-4-13)5-14-10(7)9(8)12/h1-2,5H,3H2
InChIKeyZBRYJVJFRIQROO-UHFFFAOYSA-N
MW242.13 g/mol
LogP4.27
Rot. Bonds1

About 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile

2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile (PubChem CID 130883941) has the molecular formula C10H5Cl2NS and a molecular weight of 242.13 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
PubChem CID130883941
Molecular FormulaC10H5Cl2NS
Molecular Weight242.13 g/mol
Exact Mass240.95
IUPAC Name2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C10H5Cl2NS/c11-8-2-1-7-6(3-4-13)5-14-10(7)9(8)12/h1-2,5H,3H2
InChIKeyZBRYJVJFRIQROO-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
CID 134630550
2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130839939
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(4,5-dichloro-1H-indol-3-yl)acetonitrile
CID 84789914
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile (CID 130883941) is 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile is N#CCc1csc2c(Cl)c(Cl)ccc12.
What is the InChIKey of 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is ZBRYJVJFRIQROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NS/c11-8-2-1-7-6(3-4-13)5-14-10(7)9(8)12/h1-2,5H,3H2.
What are the key properties of 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile?
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 242.13 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 130883941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).