S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate

C14H13NO2S — CID 169457974

IUPACS-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C14H13NO2S/c1-10(16)18-6-2-3-11-4-5-12-9-15-14(17)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17)
InChIKeyUGSSHYLOXJIQER-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.82
Rot. Bonds3

About S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate

S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate (PubChem CID 169457974) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
PubChem CID169457974
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC NameS-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C14H13NO2S/c1-10(16)18-6-2-3-11-4-5-12-9-15-14(17)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17)
InChIKeyUGSSHYLOXJIQER-UHFFFAOYSA-N
XLogP2.82
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl]acetamide
CID 169466218
6-(4-hydroxybut-1-enyl)-2H-isoquinolin-3-one
CID 170477313
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
6-(4-chlorobut-1-enyl)-2H-isoquinolin-3-one
CID 170499890
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(4-oxo-1H-pyridin-2-yl)prop-2-enyl] ethanethioate
CID 169456688
S-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enyl] ethanethioate
CID 169457386
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169457274
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate (CID 169457974) is S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2c[nH]c(=O)cc2c1.
What is the InChIKey of S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate?
The InChIKey is UGSSHYLOXJIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10(16)18-6-2-3-11-4-5-12-9-15-14(17)8-13(12)7-11/h2-5,7-9H,6H2,1H3,(H,15,17).
What are the key properties of S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate?
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate has a molecular weight of 259.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).