S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate

C11H8FNOS — CID 143455199

IUPACS-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate
SMILESC=C(F)c1ccccc1CC(=O)SC#N
InChIInChI=1S/C11H8FNOS/c1-8(12)10-5-3-2-4-9(10)6-11(14)15-7-13/h2-5H,1,6H2
InChIKeySZJYINGVHKREME-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.91
Rot. Bonds3

About S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate

S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate (PubChem CID 143455199) has the molecular formula C11H8FNOS and a molecular weight of 221.26 g/mol. Its IUPAC name is S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate.

Molecular Properties

Compound NameS-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate
PubChem CID143455199
Molecular FormulaC11H8FNOS
Molecular Weight221.26 g/mol
Exact Mass221.03
IUPAC NameS-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate
SMILESC=C(F)c1ccccc1CC(=O)SC#N
InChIInChI=1S/C11H8FNOS/c1-8(12)10-5-3-2-4-9(10)6-11(14)15-7-13/h2-5H,1,6H2
InChIKeySZJYINGVHKREME-UHFFFAOYSA-N
XLogP2.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate?
The IUPAC name of S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate (CID 143455199) is S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate.
What is the SMILES notation for S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate?
The canonical SMILES for S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate is C=C(F)c1ccccc1CC(=O)SC#N.
What is the InChIKey of S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate?
The InChIKey is SZJYINGVHKREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNOS/c1-8(12)10-5-3-2-4-9(10)6-11(14)15-7-13/h2-5H,1,6H2.
What are the key properties of S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate?
S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate has a molecular weight of 221.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano 2-[2-(1-fluoroethenyl)phenyl]ethanethioate is sourced from PubChem (CID 143455199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).