4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one

C10H9F3N2OS — CID 168710403

IUPAC4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)8-3-6(1-2-14-8)15-5-7(17)4-9(15)16/h1-3,7,17H,4-5H2
InChIKeyLOWHONABXUDORW-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.14
Rot. Bonds1

About 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one

4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one (PubChem CID 168710403) has the molecular formula C10H9F3N2OS and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
PubChem CID168710403
Molecular FormulaC10H9F3N2OS
Molecular Weight262.26 g/mol
Exact Mass262.04
IUPAC Name4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2OS/c11-10(12,13)8-3-6(1-2-14-8)15-5-7(17)4-9(15)16/h1-3,7,17H,4-5H2
InChIKeyLOWHONABXUDORW-UHFFFAOYSA-N
XLogP2.14
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one (CID 168710403) is 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one is O=C1CC(S)CN1c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one?
The InChIKey is LOWHONABXUDORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS/c11-10(12,13)8-3-6(1-2-14-8)15-5-7(17)4-9(15)16/h1-3,7,17H,4-5H2.
What are the key properties of 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one?
4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one has a molecular weight of 262.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 168710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).