3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide

C9H9F3N2O2S — CID 87907963

IUPAC3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
SMILESNC(=O)CC(S)n1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)5-2-1-3-14(8(5)16)7(17)4-6(13)15/h1-3,7,17H,4H2,(H2,13,15)
InChIKeyCOAAQZVVUCTEDD-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.17
Rot. Bonds3

About 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide

3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide (PubChem CID 87907963) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
PubChem CID87907963
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
SMILESNC(=O)CC(S)n1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)5-2-1-3-14(8(5)16)7(17)4-6(13)15/h1-3,7,17H,4H2,(H2,13,15)
InChIKeyCOAAQZVVUCTEDD-UHFFFAOYSA-N
XLogP1.17
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide?
The IUPAC name of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide (CID 87907963) is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide.
What is the SMILES notation for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide?
The canonical SMILES for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide is NC(=O)CC(S)n1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide?
The InChIKey is COAAQZVVUCTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)5-2-1-3-14(8(5)16)7(17)4-6(13)15/h1-3,7,17H,4H2,(H2,13,15).
What are the key properties of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide?
3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide has a molecular weight of 266.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).