2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile

C10H5BrClNS — CID 130816524

IUPAC2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc2ccsc2c(Br)c1Cl
InChIInChI=1S/C10H5BrClNS/c11-8-9(12)6(1-3-13)5-7-2-4-14-10(7)8/h2,4-5H,1H2
InChIKeyHKGJJRNLGVKQEU-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.38
Rot. Bonds1

About 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile

2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile (PubChem CID 130816524) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
PubChem CID130816524
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc2ccsc2c(Br)c1Cl
InChIInChI=1S/C10H5BrClNS/c11-8-9(12)6(1-3-13)5-7-2-4-14-10(7)8/h2,4-5H,1H2
InChIKeyHKGJJRNLGVKQEU-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-6-chloro-1-benzothiophene-5-thiol
CID 131030970
7-bromo-5-ethyl-1-benzothiophen-6-ol
CID 130955960
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
5-bromo-6,7-dichloro-1-benzothiophene
CID 70337047
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104
2-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
7-bromo-5-chloro-6-ethyl-1-benzothiophene
CID 130821099
6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131150743
6-bromo-5-chloro-7-ethyl-1-benzothiophene
CID 130821097
(5-bromo-6-chloro-1-benzothiophen-7-yl)methanol
CID 130821217
6-bromo-5-ethyl-1-benzothiophene-7-thiol
CID 130901233

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile (CID 130816524) is 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile is N#CCc1cc2ccsc2c(Br)c1Cl.
What is the InChIKey of 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is HKGJJRNLGVKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-8-9(12)6(1-3-13)5-7-2-4-14-10(7)8/h2,4-5H,1H2.
What are the key properties of 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile?
2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 286.58 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 130816524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).