1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C15H12F3NOS — CID 43802341

IUPAC1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1ccccc1C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3NOS/c1-10-4-2-3-5-12(10)13(20)9-21-14-7-6-11(8-19-14)15(16,17)18/h2-8H,9H2,1H3
InChIKeySPWIYBLBPJYWIQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.38
Rot. Bonds4

About 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 43802341) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID43802341
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1ccccc1C(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F3NOS/c1-10-4-2-3-5-12(10)13(20)9-21-14-7-6-11(8-19-14)15(16,17)18/h2-8H,9H2,1H3
InChIKeySPWIYBLBPJYWIQ-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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Related Compounds

1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 86973705
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-ethyl-N-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78796903
1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43802511
N-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
N-(2,2,2-trifluoroethyl)-2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzamide
CID 55428851
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
N-methyl-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134005894
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 56827708
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 78796902

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 43802341) is 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is Cc1ccccc1C(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is SPWIYBLBPJYWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-10-4-2-3-5-12(10)13(20)9-21-14-7-6-11(8-19-14)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]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 1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 43802341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).