S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate

C10H11NO2S — CID 169456688

IUPACS-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(=O)cc[nH]1
InChIInChI=1S/C10H11NO2S/c1-8(12)14-6-2-3-9-7-10(13)4-5-11-9/h2-5,7H,6H2,1H3,(H,11,13)
InChIKeyFGWJTIPPKPQLOT-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.67
Rot. Bonds3

About S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate

S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169456688) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate
PubChem CID169456688
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC NameS-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(=O)cc[nH]1
InChIInChI=1S/C10H11NO2S/c1-8(12)14-6-2-3-9-7-10(13)4-5-11-9/h2-5,7H,6H2,1H3,(H,11,13)
InChIKeyFGWJTIPPKPQLOT-UHFFFAOYSA-N
XLogP1.67
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] 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

methyl 4-(4-oxo-1H-pyridin-2-yl)but-3-enoate
CID 170500382
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
CID 169458583
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate (CID 169456688) is S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(=O)cc[nH]1.
What is the InChIKey of S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is FGWJTIPPKPQLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-8(12)14-6-2-3-9-7-10(13)4-5-11-9/h2-5,7H,6H2,1H3,(H,11,13).
What are the key properties of S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate?
S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 209.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).