3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one

C14H19NO2S — CID 111542573

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
SMILESCC(CO)CSC1CCN(c2ccccc2)C1=O
InChIInChI=1S/C14H19NO2S/c1-11(9-16)10-18-13-7-8-15(14(13)17)12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3
InChIKeySUEPWPJQIUYPBY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.15
Rot. Bonds5

About 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one (PubChem CID 111542573) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
PubChem CID111542573
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
SMILESCC(CO)CSC1CCN(c2ccccc2)C1=O
InChIInChI=1S/C14H19NO2S/c1-11(9-16)10-18-13-7-8-15(14(13)17)12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3
InChIKeySUEPWPJQIUYPBY-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 95968638
2-[3-(3-hydroxy-2-methylpropyl)sulfanyl-2-oxopyrrolidin-1-yl]thiophene-3-carbonitrile
CID 111912618
1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one
CID 75424354
(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one
CID 129411928
N-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 95231923
3-[2-hydroxyethyl(methyl)amino]-1-phenylpyrrolidin-2-one
CID 111544278
(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
3-fluoro-1-phenylpyrrolidin-2-one
CID 157010734
1-phenyl-3-(2-phenylpropylamino)pyrrolidin-2-one
CID 119127757
3-amino-N-(2-oxo-1-phenylpyrrolidin-3-yl)butanamide;hydrochloride
CID 119781200
[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]azanium chloride
CID 11806028

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one (CID 111542573) is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one is CC(CO)CSC1CCN(c2ccccc2)C1=O.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one?
The InChIKey is SUEPWPJQIUYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(9-16)10-18-13-7-8-15(14(13)17)12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one?
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 111542573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).