3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H13F3N2OS — CID 56792403

IUPAC3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1ccc(SC2CCN(CC(F)(F)F)C2=O)nc1
InChIInChI=1S/C12H13F3N2OS/c1-8-2-3-10(16-6-8)19-9-4-5-17(11(9)18)7-12(13,14)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMKIHTFMJQGKDND-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.65
Rot. Bonds3

About 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 56792403) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID56792403
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1ccc(SC2CCN(CC(F)(F)F)C2=O)nc1
InChIInChI=1S/C12H13F3N2OS/c1-8-2-3-10(16-6-8)19-9-4-5-17(11(9)18)7-12(13,14)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMKIHTFMJQGKDND-UHFFFAOYSA-N
XLogP2.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 56792403) is 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1ccc(SC2CCN(CC(F)(F)F)C2=O)nc1.
What is the InChIKey of 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is MKIHTFMJQGKDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-8-2-3-10(16-6-8)19-9-4-5-17(11(9)18)7-12(13,14)15/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 290.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-pyridinyl)sulfanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 56792403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).