2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C9H15F3N2O2S — CID 107769350

IUPAC2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15)
InChIKeyGDIHCDBOBZSGDD-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.83
Rot. Bonds5

About 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 107769350) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID107769350
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O
InChIInChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15)
InChIKeyGDIHCDBOBZSGDD-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 107769350) is 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CCN(CC(F)(F)F)C(=O)C(CS)NC(C)=O.
What is the InChIKey of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GDIHCDBOBZSGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-3-14(5-9(10,11)12)8(16)7(4-17)13-6(2)15/h7,17H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 272.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-ethyl-3-sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 107769350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).