2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C12H14F3NOS — CID 78760732

IUPAC2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-8-3-5-10(6-4-8)18-9(2)11(17)16-7-12(13,14)15/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyAJOHZCJAZLUQTC-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.15
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78760732) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78760732
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NOS/c1-8-3-5-10(6-4-8)18-9(2)11(17)16-7-12(13,14)15/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyAJOHZCJAZLUQTC-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78762908
2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 144745057
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
(2R)-N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9142237
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 95326613
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104864899

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78760732) is 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(SC(C)C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is AJOHZCJAZLUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-8-3-5-10(6-4-8)18-9(2)11(17)16-7-12(13,14)15/h3-6,9H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 277.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78760732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).