1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H14N2O2S — CID 168670457

IUPAC1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(O)c(N2CC(CS)CC2=O)n1
InChIInChI=1S/C11H14N2O2S/c1-7-2-3-9(14)11(12-7)13-5-8(6-16)4-10(13)15/h2-3,8,14,16H,4-6H2,1H3
InChIKeyASKSAGUHYCAQFG-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.38
Rot. Bonds2

About 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670457) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670457
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(O)c(N2CC(CS)CC2=O)n1
InChIInChI=1S/C11H14N2O2S/c1-7-2-3-9(14)11(12-7)13-5-8(6-16)4-10(13)15/h2-3,8,14,16H,4-6H2,1H3
InChIKeyASKSAGUHYCAQFG-UHFFFAOYSA-N
XLogP1.38
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(3-hydroxy-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688103
4-(hydroxymethyl)-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168662648
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
1-(4-chloro-6-methylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670618
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
1-(3-amino-6-methyl-2-pyridinyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656814
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670457) is 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1ccc(O)c(N2CC(CS)CC2=O)n1.
What is the InChIKey of 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ASKSAGUHYCAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7-2-3-9(14)11(12-7)13-5-8(6-16)4-10(13)15/h2-3,8,14,16H,4-6H2,1H3.
What are the key properties of 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).