S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate

C11H10N2O2S — CID 41038214

IUPACS-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@H](C#N)c1ccccn1
InChIInChI=1S/C11H10N2O2S/c1-8(14)16-7-11(15)9(6-12)10-4-2-3-5-13-10/h2-5,9H,7H2,1H3/t9-/m1/s1
InChIKeyHXCUPAIVIXHJCT-SECBINFHSA-N
MW234.28 g/mol
LogP1.54
Rot. Bonds4

About S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate

S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate (PubChem CID 41038214) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
PubChem CID41038214
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC NameS-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@H](C#N)c1ccccn1
InChIInChI=1S/C11H10N2O2S/c1-8(14)16-7-11(15)9(6-12)10-4-2-3-5-13-10/h2-5,9H,7H2,1H3/t9-/m1/s1
InChIKeyHXCUPAIVIXHJCT-SECBINFHSA-N
XLogP1.54
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
5-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-3-oxo-2-pyridin-2-ylpentanenitrile
CID 47029312
N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide
CID 94217569
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
2-[(1R,3R)-1-cyano-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]oxybenzonitrile
CID 95580102
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
(2S)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253742
(2R)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253741

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate?
The IUPAC name of S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate (CID 41038214) is S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate.
What is the SMILES notation for S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate?
The canonical SMILES for S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate is CC(=O)SCC(=O)[C@H](C#N)c1ccccn1.
What is the InChIKey of S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate?
The InChIKey is HXCUPAIVIXHJCT-SECBINFHSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-8(14)16-7-11(15)9(6-12)10-4-2-3-5-13-10/h2-5,9H,7H2,1H3/t9-/m1/s1.
What are the key properties of S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate?
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate has a molecular weight of 234.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate is sourced from PubChem (CID 41038214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).