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

C12H11NOS — CID 169456909

IUPACS-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11NOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8H2,1H3
InChIKeyXYFQPGSILMWBHL-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.85
Rot. Bonds3

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

S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate (PubChem CID 169456909) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
PubChem CID169456909
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC NameS-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11NOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8H2,1H3
InChIKeyXYFQPGSILMWBHL-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
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

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate (CID 169456909) is S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C#N)cc1.
What is the InChIKey of S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate?
The InChIKey is XYFQPGSILMWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8H2,1H3.
What are the key properties of S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate?
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate has a molecular weight of 217.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).