S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate

C13H14OS — CID 169456703

IUPACS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C13H14OS/c1-10(14)15-8-2-3-11-4-5-12-6-7-13(12)9-11/h2-5,9H,6-8H2,1H3
InChIKeyVIZYRTJVGXTMLA-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.08
Rot. Bonds3

About S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate

S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate (PubChem CID 169456703) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
PubChem CID169456703
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC NameS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C13H14OS/c1-10(14)15-8-2-3-11-4-5-12-6-7-13(12)9-11/h2-5,9H,6-8H2,1H3
InChIKeyVIZYRTJVGXTMLA-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate with MolForge

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Related Compounds

S-[3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457926
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enyl] ethanethioate
CID 169458118
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate (CID 169456703) is S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2c(c1)CC2.
What is the InChIKey of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate?
The InChIKey is VIZYRTJVGXTMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-10(14)15-8-2-3-11-4-5-12-6-7-13(12)9-11/h2-5,9H,6-8H2,1H3.
What are the key properties of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate?
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate has a molecular weight of 218.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).