3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

C22H27NO2S — CID 97201109

IUPAC3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CC[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H27NO2S/c24-16-19-8-6-18(7-9-19)14-21-10-12-23(15-21)22(25)11-13-26-17-20-4-2-1-3-5-20/h1-9,21,24H,10-17H2/t21-/m1/s1
InChIKeyUEYCRDVGKWJNHR-OAQYLSRUSA-N
MW369.53 g/mol
LogP3.89
Rot. Bonds8

About 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 97201109) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID97201109
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CC[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H27NO2S/c24-16-19-8-6-18(7-9-19)14-21-10-12-23(15-21)22(25)11-13-26-17-20-4-2-1-3-5-20/h1-9,21,24H,10-17H2/t21-/m1/s1
InChIKeyUEYCRDVGKWJNHR-OAQYLSRUSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-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

3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72867420
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025511

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (CID 97201109) is 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is O=C(CCSCc1ccccc1)N1CC[C@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UEYCRDVGKWJNHR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27NO2S/c24-16-19-8-6-18(7-9-19)14-21-10-12-23(15-21)22(25)11-13-26-17-20-4-2-1-3-5-20/h1-9,21,24H,10-17H2/t21-/m1/s1.
What are the key properties of 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 369.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97201109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).