S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate

C13H13NOS — CID 169457226

IUPACS-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)cccc1C#N
InChIInChI=1S/C13H13NOS/c1-10-5-3-6-12(9-14)13(10)7-4-8-16-11(2)15/h3-7H,8H2,1-2H3
InChIKeyQCCXXWQRUGRXIA-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.16
Rot. Bonds3

About S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457226) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457226
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameS-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)cccc1C#N
InChIInChI=1S/C13H13NOS/c1-10-5-3-6-12(9-14)13(10)7-4-8-16-11(2)15/h3-7H,8H2,1-2H3
InChIKeyQCCXXWQRUGRXIA-UHFFFAOYSA-N
XLogP3.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-(2-cyano-6-methylphenyl)prop-2-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

2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile
CID 169473618
3-(2-cyano-6-methylphenyl)prop-2-enamide
CID 169481801
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-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
S-[3-(2-cyano-3-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457216
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458306

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate (CID 169457226) is S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C)cccc1C#N.
What is the InChIKey of S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is QCCXXWQRUGRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-10-5-3-6-12(9-14)13(10)7-4-8-16-11(2)15/h3-7H,8H2,1-2H3.
What are the key properties of S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 3.16, 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-6-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).