4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile

C9H6BrF2NS — CID 146451341

IUPAC4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile
SMILESCSc1c(C#N)ccc(Br)c1C(F)F
InChIInChI=1S/C9H6BrF2NS/c1-14-8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3
InChIKeyXTVQUUDXBHXONX-UHFFFAOYSA-N
MW278.12 g/mol
LogP3.98
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile

4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile (PubChem CID 146451341) has the molecular formula C9H6BrF2NS and a molecular weight of 278.12 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile
PubChem CID146451341
Molecular FormulaC9H6BrF2NS
Molecular Weight278.12 g/mol
Exact Mass276.94
IUPAC Name4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile
SMILESCSc1c(C#N)ccc(Br)c1C(F)F
InChIInChI=1S/C9H6BrF2NS/c1-14-8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3
InChIKeyXTVQUUDXBHXONX-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 ≤ 500278.12
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile 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-2-methylsulfanylphenyl)acetonitrile
CID 90299197
Benzonitrile, 4-bromo-2-[(2,2,2-trifluoroethyl)thio]-
CID 90239241
4-Bromo-5-fluoro-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 117762533
2-Bromo-6-(difluoromethylsulfanyl)-3-fluorobenzonitrile
CID 117942303
2-Bromo-3-fluoro-6-(trifluoromethylsulfanyl)benzonitrile
CID 117942369
2-Bromo-3-fluoro-6-methylsulfinylbenzonitrile
CID 118164995
2-Bromo-3-fluoro-6-methylsulfanylbenzonitrile
CID 118164996
2-Benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile
CID 118257109
1-Bromo-3-tert-butylsulfanyl-2-methyl-4-(trifluoromethyl)benzene
CID 118524835
3-Bromo-2-methyl-6-(trifluoromethyl)benzenethiol
CID 118524839
1-Bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene
CID 118524889
4-Bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile
CID 146451310

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile (CID 146451341) is 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile is CSc1c(C#N)ccc(Br)c1C(F)F.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile?
The InChIKey is XTVQUUDXBHXONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NS/c1-14-8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3.
What are the key properties of 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile?
4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile has a molecular weight of 278.12 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 4-bromo-3-(difluoromethyl)-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 146451341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).