4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C16H12F3NS — CID 44565204

IUPAC4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(C)c1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NS/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3
InChIKeyDUJQNJKFOFJLPQ-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.35
Rot. Bonds2

About 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 44565204) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID44565204
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(C)c1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NS/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3
InChIKeyDUJQNJKFOFJLPQ-UHFFFAOYSA-N
XLogP5.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile 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 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 44565204) is 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is Cc1cccc(C)c1Sc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is DUJQNJKFOFJLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 307.34 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44565204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).