1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one

C17H16FNO2S — CID 22292890

IUPAC1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S/c18-13-2-1-3-15(8-13)21-14-6-4-12(5-7-14)10-19-11-16(22)9-17(19)20/h1-8,16,22H,9-11H2
InChIKeyXQEJATRBNNSDRT-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.65
Rot. Bonds4

About 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one

1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 22292890) has the molecular formula C17H16FNO2S and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID22292890
Molecular FormulaC17H16FNO2S
Molecular Weight317.38 g/mol
Exact Mass317.09
IUPAC Name1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S/c18-13-2-1-3-15(8-13)21-14-6-4-12(5-7-14)10-19-11-16(22)9-17(19)20/h1-8,16,22H,9-11H2
InChIKeyXQEJATRBNNSDRT-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708071
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (CID 22292890) is 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is XQEJATRBNNSDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c18-13-2-1-3-15(8-13)21-14-6-4-12(5-7-14)10-19-11-16(22)9-17(19)20/h1-8,16,22H,9-11H2.
What are the key properties of 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 317.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 22292890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).