2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone

C15H12F3NOS — CID 102707642

IUPAC2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCc1ccccc1SCC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C15H12F3NOS/c1-10-4-2-3-5-14(10)21-9-13(20)11-8-19-7-6-12(11)15(16,17)18/h2-8H,9H2,1H3
InChIKeyWJEQBYZKVJPPKM-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.38
Rot. Bonds4

About 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone

2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 102707642) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID102707642
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCc1ccccc1SCC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C15H12F3NOS/c1-10-4-2-3-5-14(10)21-9-13(20)11-8-19-7-6-12(11)15(16,17)18/h2-8H,9H2,1H3
InChIKeyWJEQBYZKVJPPKM-UHFFFAOYSA-N
XLogP4.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone (CID 102707642) is 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone is Cc1ccccc1SCC(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is WJEQBYZKVJPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-10-4-2-3-5-14(10)21-9-13(20)11-8-19-7-6-12(11)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 311.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 102707642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).