(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C17H17NO2S — CID 12043885

IUPAC(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1C[C@@H](S)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S/c19-17-10-16(21)12-18(17)11-13-6-8-15(9-7-13)20-14-4-2-1-3-5-14/h1-9,16,21H,10-12H2/t16-/m1/s1
InChIKeyQNMXJOIHULVWMU-MRXNPFEDSA-N
MW299.40 g/mol
LogP3.51
Rot. Bonds4

About (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 12043885) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID12043885
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1C[C@@H](S)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S/c19-17-10-16(21)12-18(17)11-13-6-8-15(9-7-13)20-14-4-2-1-3-5-14/h1-9,16,21H,10-12H2/t16-/m1/s1
InChIKeyQNMXJOIHULVWMU-MRXNPFEDSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 87950544

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 12043885) is (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is O=C1C[C@@H](S)CN1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is QNMXJOIHULVWMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17-10-16(21)12-18(17)11-13-6-8-15(9-7-13)20-14-4-2-1-3-5-14/h1-9,16,21H,10-12H2/t16-/m1/s1.
What are the key properties of (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 12043885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).