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

C17H15F2NO2S — CID 22292884

IUPAC1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H15F2NO2S/c18-15-6-5-13(7-16(15)19)22-12-3-1-11(2-4-12)9-20-10-14(23)8-17(20)21/h1-7,14,23H,8-10H2
InChIKeyGBGQFKYPTBVZJV-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.79
Rot. Bonds4

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

1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 22292884) has the molecular formula C17H15F2NO2S and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID22292884
Molecular FormulaC17H15F2NO2S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H15F2NO2S/c18-15-6-5-13(7-16(15)19)22-12-3-1-11(2-4-12)9-20-10-14(23)8-17(20)21/h1-7,14,23H,8-10H2
InChIKeyGBGQFKYPTBVZJV-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.79
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

1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
4-(3,4-difluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 153309025

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (CID 22292884) is 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc(Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is GBGQFKYPTBVZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO2S/c18-15-6-5-13(7-16(15)19)22-12-3-1-11(2-4-12)9-20-10-14(23)8-17(20)21/h1-7,14,23H,8-10H2.
What are the key properties of 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 335.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 22292884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).