2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C16H23NO2S — CID 111561691

IUPAC2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C16H23NO2S/c1-12(2)15(16(19)17-9-8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15?/m1/s1
InChIKeyZYRUYFCLTSSCDK-GICMACPYSA-N
MW293.43 g/mol
LogP2.54
Rot. Bonds5

About 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 111561691) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID111561691
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C16H23NO2S/c1-12(2)15(16(19)17-9-8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15?/m1/s1
InChIKeyZYRUYFCLTSSCDK-GICMACPYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-{[4-(Tert-butyl)benzyl]sulfonyl}-2-hydroxypropyl)-2-pyrrolidinone
CID 3731558
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CID 3743117
1-[3-(Benzylsulfonyl)-2-hydroxypropyl]-2-pyrrolidinone
CID 3806094
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
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(3R*,4R*)-4-ethyl-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine-3,4-diol
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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
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(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one
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2-(3-Phenylpropyl)-3-(8,8,8-trifluoro-3-hydroxyoctyl)-1,3-thiazolidin-4-one
CID 57206722
(R)-3-[(2R,3S)-3-Hydroxy-2-methyl-1-oxopentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543576
3-[(3S)-3-benzylsulfanylbutanoyl]-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 111561691) is 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(SCc1ccccc1)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZYRUYFCLTSSCDK-GICMACPYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(2)15(16(19)17-9-8-14(18)10-17)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 111561691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).