1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C15H12F3NOS — CID 43802334

IUPAC1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1cccc(C(=O)CSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H12F3NOS/c1-10-3-2-4-11(7-10)13(20)9-21-14-6-5-12(8-19-14)15(16,17)18/h2-8H,9H2,1H3
InChIKeyZFJPNBSKCZRJEB-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.38
Rot. Bonds4

About 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 43802334) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID43802334
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCc1cccc(C(=O)CSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H12F3NOS/c1-10-3-2-4-11(7-10)13(20)9-21-14-6-5-12(8-19-14)15(16,17)18/h2-8H,9H2,1H3
InChIKeyZFJPNBSKCZRJEB-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 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 43802334) is 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is Cc1cccc(C(=O)CSc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is ZFJPNBSKCZRJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-10-3-2-4-11(7-10)13(20)9-21-14-6-5-12(8-19-14)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of 1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(3-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-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 43802334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).