2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile

C6H2BrCl2NS — CID 102843698

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
SMILESN#CC(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C6H2BrCl2NS/c7-3-1-5(4(8)2-10)11-6(3)9/h1,4H
InChIKeyANUSXFPXCGTFPF-UHFFFAOYSA-N
MW270.97 g/mol
LogP3.97
Rot. Bonds1

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile

2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile (PubChem CID 102843698) has the molecular formula C6H2BrCl2NS and a molecular weight of 270.97 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
PubChem CID102843698
Molecular FormulaC6H2BrCl2NS
Molecular Weight270.97 g/mol
Exact Mass268.85
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile
SMILESN#CC(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C6H2BrCl2NS/c7-3-1-5(4(8)2-10)11-6(3)9/h1,4H
InChIKeyANUSXFPXCGTFPF-UHFFFAOYSA-N
XLogP3.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
2-(4-bromo-5-chlorothiophen-2-yl)-2-(butan-2-ylamino)acetonitrile
CID 102840398
3-bromo-2-chloro-5-(1-chloro-2,2-difluoropropyl)thiophene
CID 130605196
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylanilino)acetonitrile
CID 102840124
3-bromo-2-chloro-5-[chloro-(2,5-dichlorothiophen-3-yl)methyl]thiophene
CID 107965054
3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-chlorothiophene
CID 103514684
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
3-bromo-5-(1-bromo-2,2-dimethylpropyl)-2-chlorothiophene
CID 102837073
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile (CID 102843698) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile is N#CC(Cl)c1cc(Br)c(Cl)s1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile?
The InChIKey is ANUSXFPXCGTFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrCl2NS/c7-3-1-5(4(8)2-10)11-6(3)9/h1,4H.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile?
2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile has a molecular weight of 270.97 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-chloroacetonitrile is sourced from PubChem (CID 102843698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).