3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one

C12H15NO2S — CID 66348175

IUPAC3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
SMILESCN1CCC(Sc2cccc(CO)c2)C1=O
InChIInChI=1S/C12H15NO2S/c1-13-6-5-11(12(13)15)16-10-4-2-3-9(7-10)8-14/h2-4,7,11,14H,5-6,8H2,1H3
InChIKeyRLJPEYKWXVXCED-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.50
Rot. Bonds3

About 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one

3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one (PubChem CID 66348175) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
PubChem CID66348175
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
SMILESCN1CCC(Sc2cccc(CO)c2)C1=O
InChIInChI=1S/C12H15NO2S/c1-13-6-5-11(12(13)15)16-10-4-2-3-9(7-10)8-14/h2-4,7,11,14H,5-6,8H2,1H3
InChIKeyRLJPEYKWXVXCED-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
CID 124511117
1-methyl-3-[3-(propylaminomethyl)phenyl]sulfanylpyrrolidin-2-one
CID 66346690
(3-cyclohexylsulfanylphenyl)methanol
CID 66348157
1-[2-[3-(hydroxymethyl)phenyl]sulfanylethyl]imidazolidin-2-one
CID 66348731
3-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1-methylpyrrolidin-2-one
CID 130683698
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
CID 170639535
[3-(hydroxymethyl)phenyl] thiohypochlorite
CID 87965479
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669
3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
CID 160750202
3-fluoro-4-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbenzonitrile
CID 71999552
N-cyclohexyl-2-[3-(hydroxymethyl)phenyl]sulfanylacetamide
CID 66348936
3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552285

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one (CID 66348175) is 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one is CN1CCC(Sc2cccc(CO)c2)C1=O.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one?
The InChIKey is RLJPEYKWXVXCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-13-6-5-11(12(13)15)16-10-4-2-3-9(7-10)8-14/h2-4,7,11,14H,5-6,8H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one?
3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one is sourced from PubChem (CID 66348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).