(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate

C13H14NO3S- — CID 59445835

IUPAC(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESC[C@H]1C=CN(S(=O)[O-])C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-10-7-8-14(18(16)17)13(15)12(10)9-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,16,17)/p-1/t10-,12-/m0/s1
InChIKeyIDWOZSMCJUIBOC-JQWIXIFHSA-M
MW264.33 g/mol
LogP1.63
Rot. Bonds3

About (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate

(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate (PubChem CID 59445835) has the molecular formula C13H14NO3S- and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate
PubChem CID59445835
Molecular FormulaC13H14NO3S-
Molecular Weight264.33 g/mol
Exact Mass264.07
IUPAC Name(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESC[C@H]1C=CN(S(=O)[O-])C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C13H15NO3S/c1-10-7-8-14(18(16)17)13(15)12(10)9-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,16,17)/p-1/t10-,12-/m0/s1
InChIKeyIDWOZSMCJUIBOC-JQWIXIFHSA-M
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate?
The IUPAC name of (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate (CID 59445835) is (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate.
What is the SMILES notation for (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate?
The canonical SMILES for (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate is C[C@H]1C=CN(S(=O)[O-])C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate?
The InChIKey is IDWOZSMCJUIBOC-JQWIXIFHSA-M. The full InChI is InChI=1S/C13H15NO3S/c1-10-7-8-14(18(16)17)13(15)12(10)9-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,16,17)/p-1/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate?
(3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate has a molecular weight of 264.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-methyl-2-oxo-3,4-dihydropyridine-1-sulfinate is sourced from PubChem (CID 59445835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).