2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C13H14F3NO2S — CID 71014673

IUPAC2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H14F3NO2S/c1-8-5-10(9(2)18)3-4-11(8)20-6-12(19)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
InChIKeyWFNNLFMQDAWVJL-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.97
Rot. Bonds5

About 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71014673) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71014673
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H14F3NO2S/c1-8-5-10(9(2)18)3-4-11(8)20-6-12(19)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
InChIKeyWFNNLFMQDAWVJL-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 71014673) is 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CC(=O)c1ccc(SCC(=O)NCC(F)(F)F)c(C)c1.
What is the InChIKey of 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WFNNLFMQDAWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-8-5-10(9(2)18)3-4-11(8)20-6-12(19)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 305.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71014673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).