1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one

C12H15NO2S — CID 168709549

IUPAC1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1cccc(CO)c1
InChIInChI=1S/C12H15NO2S/c14-8-10-3-1-2-9(4-10)6-13-7-11(16)5-12(13)15/h1-4,11,14,16H,5-8H2
InChIKeyGMSQEOLPRZIVIZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.21
Rot. Bonds3

About 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one

1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709549) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709549
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1cccc(CO)c1
InChIInChI=1S/C12H15NO2S/c14-8-10-3-1-2-9(4-10)6-13-7-11(16)5-12(13)15/h1-4,11,14,16H,5-8H2
InChIKeyGMSQEOLPRZIVIZ-UHFFFAOYSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546
1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697437
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708071
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
(4R)-4-amino-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905935

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one (CID 168709549) is 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1cccc(CO)c1.
What is the InChIKey of 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is GMSQEOLPRZIVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-8-10-3-1-2-9(4-10)6-13-7-11(16)5-12(13)15/h1-4,11,14,16H,5-8H2.
What are the key properties of 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one?
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).