2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile

C10H9BrFNS — CID 135226914

IUPAC2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C)(C#N)Sc1ccc(F)c(Br)c1
InChIInChI=1S/C10H9BrFNS/c1-10(2,6-13)14-7-3-4-9(12)8(11)5-7/h3-5H,1-2H3
InChIKeyZNBYJGRGKAHWSJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.98
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile

2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile (PubChem CID 135226914) has the molecular formula C10H9BrFNS and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile
PubChem CID135226914
Molecular FormulaC10H9BrFNS
Molecular Weight274.16 g/mol
Exact Mass272.96
IUPAC Name2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C)(C#N)Sc1ccc(F)c(Br)c1
InChIInChI=1S/C10H9BrFNS/c1-10(2,6-13)14-7-3-4-9(12)8(11)5-7/h3-5H,1-2H3
InChIKeyZNBYJGRGKAHWSJ-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile (CID 135226914) is 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile is CC(C)(C#N)Sc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile?
The InChIKey is ZNBYJGRGKAHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNS/c1-10(2,6-13)14-7-3-4-9(12)8(11)5-7/h3-5H,1-2H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile?
2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile has a molecular weight of 274.16 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 135226914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).