S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate

C13H12FNOS — CID 170480115

IUPACS-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H12FNOS/c1-10(16)17-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3
InChIKeyRFZORIVGWJVWSS-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.38
Rot. Bonds4

About S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate

S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate (PubChem CID 170480115) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
PubChem CID170480115
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC NameS-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H12FNOS/c1-10(16)17-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3
InChIKeyRFZORIVGWJVWSS-UHFFFAOYSA-N
XLogP3.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate (CID 170480115) is S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C#N)cc1F.
What is the InChIKey of S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate?
The InChIKey is RFZORIVGWJVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c1-10(16)17-7-3-2-4-12-6-5-11(9-15)8-13(12)14/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate?
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate has a molecular weight of 249.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).