(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C9H10F3N3OS — CID 96527515

IUPAC(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Sc2ncc[nH]2)CCN1CC(F)(F)F
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)5-15-4-1-6(7(15)16)17-8-13-2-3-14-8/h2-3,6H,1,4-5H2,(H,13,14)/t6-/m0/s1
InChIKeyNTHRDRHEQHLDEU-LURJTMIESA-N
MW265.26 g/mol
LogP1.66
Rot. Bonds3

About (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96527515) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96527515
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Sc2ncc[nH]2)CCN1CC(F)(F)F
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)5-15-4-1-6(7(15)16)17-8-13-2-3-14-8/h2-3,6H,1,4-5H2,(H,13,14)/t6-/m0/s1
InChIKeyNTHRDRHEQHLDEU-LURJTMIESA-N
XLogP1.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96527515) is (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](Sc2ncc[nH]2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is NTHRDRHEQHLDEU-LURJTMIESA-N. The full InChI is InChI=1S/C9H10F3N3OS/c10-9(11,12)5-15-4-1-6(7(15)16)17-8-13-2-3-14-8/h2-3,6H,1,4-5H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 265.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-imidazol-2-ylsulfanyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).