4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C15H10F3NOS — CID 44565203

IUPAC4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NOS/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-8H,1H3
InChIKeyRGGNHHMQNPIMGX-UHFFFAOYSA-N
MW309.31 g/mol
LogP4.74
Rot. Bonds3

About 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 44565203) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID44565203
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NOS/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-8H,1H3
InChIKeyRGGNHHMQNPIMGX-UHFFFAOYSA-N
XLogP4.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 44565203) is 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is COc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is RGGNHHMQNPIMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-8H,1H3.
What are the key properties of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 309.31 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44565203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).