2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C12H14F3NOS — CID 78765532

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C12H14F3NOS/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyUUQWPRGFSPLWLI-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.07
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78765532) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78765532
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(SCC(=O)NCC(F)(F)F)c(C)c1
InChIInChI=1S/C12H14F3NOS/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyUUQWPRGFSPLWLI-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 78765532) is 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccc(SCC(=O)NCC(F)(F)F)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UUQWPRGFSPLWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-12(13,14)15/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 277.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78765532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).