2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide

C8H13F3N2O2S — CID 146414813

IUPAC2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESCSC(C)C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-5(16-2)7(15)12-3-6(14)13-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyZWJYIHNFPWURBI-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.53
Rot. Bonds5

About 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide

2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (PubChem CID 146414813) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
PubChem CID146414813
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESCSC(C)C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-5(16-2)7(15)12-3-6(14)13-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyZWJYIHNFPWURBI-UHFFFAOYSA-N
XLogP0.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The IUPAC name of 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (CID 146414813) is 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is CSC(C)C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The InChIKey is ZWJYIHNFPWURBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-5(16-2)7(15)12-3-6(14)13-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide has a molecular weight of 258.26 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is sourced from PubChem (CID 146414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).