2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

C14H19NO2S — CID 111694969

IUPAC2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c1-11(14(17)15-8-7-13(16)9-15)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11?,13-/m0/s1
InChIKeyWGEKIUOOSGIPNU-YUZLPWPTSA-N
MW265.38 g/mol
LogP1.90
Rot. Bonds4

About 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 111694969) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID111694969
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c1-11(14(17)15-8-7-13(16)9-15)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11?,13-/m0/s1
InChIKeyWGEKIUOOSGIPNU-YUZLPWPTSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{2-Hydroxy-3-[(2-methylbenzyl)sulfonyl]propyl}-2-pyrrolidinone
CID 3743117
1-[3-(Benzylsulfonyl)-2-hydroxypropyl]-2-pyrrolidinone
CID 3806094
1-{[(4-Methylbenzyl)thio]acetyl}pyrrolidine
CID 875580
1-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propyl}-2-pyrrolidinone
CID 2726011
N-(2-hydroxyethyl)-3-(methylthio)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
CID 50972055
(3R*,4R*)-4-ethyl-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine-3,4-diol
CID 70735599
trans-4-Ethoxy-1-{3-[(4-fluorobenzyl)thio]propanoyl}pyrrolidin-3-ol
CID 91760096
[(3R*,4R*)-1-[3-(benzylthio)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70753790
2-(2,4-Difluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24711933
2-(2-Fluorophenyl)-3-(2-hydroxypropyl)-1,3-thiazolidin-4-one
CID 24712043
2-(3-Fluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24712050
2-(4-Fluorophenyl)-3-(2-hydroxypropyl)-1,3-thiazolidin-4-one
CID 24712234

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 111694969) is 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is CC(SCc1ccccc1)C(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is WGEKIUOOSGIPNU-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(14(17)15-8-7-13(16)9-15)18-10-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11?,13-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 111694969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).