1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one

C15H19NO2S — CID 134970072

IUPAC1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one
SMILESC[C@H](CC(=O)N1CCCC1=O)SCc1ccccc1
InChIInChI=1S/C15H19NO2S/c1-12(19-11-13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)17/h2-4,6-7,12H,5,8-11H2,1H3/t12-/m1/s1
InChIKeyNQKKWVYYGZMGPQ-GFCCVEGCSA-N
MW277.39 g/mol
LogP2.85
Rot. Bonds5

About 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one

1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one (PubChem CID 134970072) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one
PubChem CID134970072
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one
SMILESC[C@H](CC(=O)N1CCCC1=O)SCc1ccccc1
InChIInChI=1S/C15H19NO2S/c1-12(19-11-13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)17/h2-4,6-7,12H,5,8-11H2,1H3/t12-/m1/s1
InChIKeyNQKKWVYYGZMGPQ-GFCCVEGCSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzyl-5-methyl-2-phenyl-thiazolidin-4-one
CID 2839914
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carbothioic acid S-phenethyl ester
CID 10155516
S-(3-phenylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10474617
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
2-phenyl-3-(N,N-dimethylaminopropyl)-1,3-thiazolidin-4-one
CID 126623
3-Benzyl-1,3-thiazolidine-2,4-dione
CID 2788476
2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
2,2-Dimethyl-1-(2-phenyl-1,3-thiazolidin-3-yl)propan-1-one
CID 155524881
S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
CID 90024758
5-Methyl-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 211709
1-{[(4-Methylbenzyl)thio]acetyl}pyrrolidine
CID 875580

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one (CID 134970072) is 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one is C[C@H](CC(=O)N1CCCC1=O)SCc1ccccc1.
What is the InChIKey of 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one?
The InChIKey is NQKKWVYYGZMGPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12(19-11-13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)17/h2-4,6-7,12H,5,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one?
1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one has a molecular weight of 277.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one is sourced from PubChem (CID 134970072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).