1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one

C12H15NO3S — CID 168710420

IUPAC1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(CO)cc(CO)c1
InChIInChI=1S/C12H15NO3S/c14-6-8-1-9(7-15)3-10(2-8)13-5-11(17)4-12(13)16/h1-3,11,14-15,17H,4-7H2
InChIKeyHLFMNBNVIZQTDG-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.71
Rot. Bonds3

About 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one

1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168710420) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168710420
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(CO)cc(CO)c1
InChIInChI=1S/C12H15NO3S/c14-6-8-1-9(7-15)3-10(2-8)13-5-11(17)4-12(13)16/h1-3,11,14-15,17H,4-7H2
InChIKeyHLFMNBNVIZQTDG-UHFFFAOYSA-N
XLogP0.71
TPSA60.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
CID 168710489
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168710420) is 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1cc(CO)cc(CO)c1.
What is the InChIKey of 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is HLFMNBNVIZQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-6-8-1-9(7-15)3-10(2-8)13-5-11(17)4-12(13)16/h1-3,11,14-15,17H,4-7H2.
What are the key properties of 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 253.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).