2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile

C10H5BrClNS — CID 130839609

IUPAC2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2sc(Cl)cc12
InChIInChI=1S/C10H5BrClNS/c11-8-1-2-9-7(5-10(12)14-9)6(8)3-4-13/h1-2,5H,3H2
InChIKeyUYAZMMNOQMBBHP-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.38
Rot. Bonds1

About 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile

2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130839609) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
PubChem CID130839609
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2sc(Cl)cc12
InChIInChI=1S/C10H5BrClNS/c11-8-1-2-9-7(5-10(12)14-9)6(8)3-4-13/h1-2,5H,3H2
InChIKeyUYAZMMNOQMBBHP-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile (CID 130839609) is 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(Br)ccc2sc(Cl)cc12.
What is the InChIKey of 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is UYAZMMNOQMBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-8-1-2-9-7(5-10(12)14-9)6(8)3-4-13/h1-2,5H,3H2.
What are the key properties of 2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile?
2-(5-bromo-2-chloro-1-benzothiophen-4-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-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130839609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).