S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate

C14H13NO2S — CID 169457881

IUPACS-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C14H13NO2S/c1-11(16)18-10-2-3-12-4-6-13(7-5-12)14(17)8-9-15/h2-7H,8,10H2,1H3
InChIKeyNRZSYYIGPMRNAY-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.08
Rot. Bonds5

About S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate

S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457881) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457881
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC NameS-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C14H13NO2S/c1-11(16)18-10-2-3-12-4-6-13(7-5-12)14(17)8-9-15/h2-7H,8,10H2,1H3
InChIKeyNRZSYYIGPMRNAY-UHFFFAOYSA-N
XLogP3.08
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
4-[4-(2-cyanoacetyl)phenyl]but-3-enamide
CID 170798579
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458306
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate (CID 169457881) is S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C(=O)CC#N)cc1.
What is the InChIKey of S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is NRZSYYIGPMRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-11(16)18-10-2-3-12-4-6-13(7-5-12)14(17)8-9-15/h2-7H,8,10H2,1H3.
What are the key properties of S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 259.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).