4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one

C11H10F3NOS — CID 168671314

IUPAC4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1c(F)cc(F)cc1F
InChIInChI=1S/C11H10F3NOS/c12-7-2-8(13)11(9(14)3-7)15-4-6(5-17)1-10(15)16/h2-3,6,17H,1,4-5H2
InChIKeyHLOOYCYLZHBJEI-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.39
Rot. Bonds2

About 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one

4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one (PubChem CID 168671314) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
PubChem CID168671314
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1c(F)cc(F)cc1F
InChIInChI=1S/C11H10F3NOS/c12-7-2-8(13)11(9(14)3-7)15-4-6(5-17)1-10(15)16/h2-3,6,17H,1,4-5H2
InChIKeyHLOOYCYLZHBJEI-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(6-amino-2,3-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671334
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(4-chloro-2,6-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663357
4-(aminomethyl)-1-(2,6-difluoro-4-iodophenyl)pyrrolidin-2-one
CID 168660507
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one (CID 168671314) is 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1c(F)cc(F)cc1F.
What is the InChIKey of 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is HLOOYCYLZHBJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c12-7-2-8(13)11(9(14)3-7)15-4-6(5-17)1-10(15)16/h2-3,6,17H,1,4-5H2.
What are the key properties of 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one?
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 261.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168671314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).