3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide

C12H14F3NO2S — CID 81341086

IUPAC3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1ccc(SCCC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-2-4-10(5-3-9)19-7-6-11(17)16-18-8-12(13,14)15/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJKRSWQIEGACVFT-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.09
Rot. Bonds6

About 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide

3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 81341086) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
PubChem CID81341086
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1ccc(SCCC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-9-2-4-10(5-3-9)19-7-6-11(17)16-18-8-12(13,14)15/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJKRSWQIEGACVFT-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acetamide, 2-(p-tolylthio)-
CID 51918
N-Hydroxy-3-(4-trifluoromethyl-benzenesulfonyl)-propionamide
CID 44404480
N-(Trifluoroacetyl)-S-methyl-S-(4-methylphenyl)sulfimine
CID 12054337
2-[2-(Trifluoromethyl)phenyl]sulfanylacetamide
CID 173425657
3-(4-Methylbenzenesulfonyl)propanamide
CID 676777
2-[3-(Trifluoromethyl)phenyl]sulfanylpropanamide
CID 4875532
2-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)pentan-3-yl]acetamide
CID 72113595
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanylidene]acetamide
CID 178306378
2,2-dimethyl-N-[methyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanylidene]propanamide
CID 178310601
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]-lambda4-sulfanylidene]-2,2-dimethylpropanamide
CID 178310761
2-[(4-fluorophenyl)methylsulfanyl]-N-hydroxyacetamide
CID 23339661
2-[4-(Trifluoromethyl)phenyl]sulfanylpropanal
CID 88634460

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide (CID 81341086) is 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide is Cc1ccc(SCCC(=O)NOCC(F)(F)F)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is JKRSWQIEGACVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-9-2-4-10(5-3-9)19-7-6-11(17)16-18-8-12(13,14)15/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 293.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 81341086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).