S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate

C12H10FNOS — CID 169457220

IUPACS-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H10FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6H2,1H3
InChIKeyJIZAKWXNIZJIGD-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.99
Rot. Bonds3

About S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate

S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457220) has the molecular formula C12H10FNOS and a molecular weight of 235.28 g/mol. Its IUPAC name is S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
PubChem CID169457220
Molecular FormulaC12H10FNOS
Molecular Weight235.28 g/mol
Exact Mass235.05
IUPAC NameS-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H10FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6H2,1H3
InChIKeyJIZAKWXNIZJIGD-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.99
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-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
S-[3-(2-cyano-3-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457216
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate (CID 169457220) is S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(F)ccc1C#N.
What is the InChIKey of S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is JIZAKWXNIZJIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNOS/c1-9(15)16-6-2-3-10-7-12(13)5-4-11(10)8-14/h2-5,7H,6H2,1H3.
What are the key properties of S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate?
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 235.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).