2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

C15H10F3NS — CID 1489504

IUPAC2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCc1ccccc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H10F3NS/c1-10-4-2-3-5-13(10)20-14-7-6-12(15(16,17)18)8-11(14)9-19/h2-8H,1H3
InChIKeyPHCFHLRXPPBNQO-UHFFFAOYSA-N
MW293.31 g/mol
LogP5.04
Rot. Bonds2

About 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 1489504) has the molecular formula C15H10F3NS and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID1489504
Molecular FormulaC15H10F3NS
Molecular Weight293.31 g/mol
Exact Mass293.05
IUPAC Name2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCc1ccccc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C15H10F3NS/c1-10-4-2-3-5-13(10)20-14-7-6-12(15(16,17)18)8-11(14)9-19/h2-8H,1H3
InChIKeyPHCFHLRXPPBNQO-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (CID 1489504) is 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile is Cc1ccccc1Sc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is PHCFHLRXPPBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NS/c1-10-4-2-3-5-13(10)20-14-7-6-12(15(16,17)18)8-11(14)9-19/h2-8H,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 293.31 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 1489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).