S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate

C12H12N2OS — CID 169457165

IUPACS-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(N)ccc1C#N
InChIInChI=1S/C12H12N2OS/c1-9(15)16-6-2-3-10-7-12(14)5-4-11(10)8-13/h2-5,7H,6,14H2,1H3
InChIKeyZAMQOIVGAQBNFL-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.43
Rot. Bonds3

About S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate

S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457165) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
PubChem CID169457165
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameS-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(N)ccc1C#N
InChIInChI=1S/C12H12N2OS/c1-9(15)16-6-2-3-10-7-12(14)5-4-11(10)8-13/h2-5,7H,6,14H2,1H3
InChIKeyZAMQOIVGAQBNFL-UHFFFAOYSA-N
XLogP2.43
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
4-amino-2-(4-oxobut-1-enyl)benzonitrile
CID 170481821
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
3-(5-amino-2-cyanophenyl)prop-2-enamide
CID 169481742
4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906
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-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
4-amino-2-(4-bromobut-1-enyl)benzonitrile
CID 170497406
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate (CID 169457165) is S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(N)ccc1C#N.
What is the InChIKey of S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate?
The InChIKey is ZAMQOIVGAQBNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9(15)16-6-2-3-10-7-12(14)5-4-11(10)8-13/h2-5,7H,6,14H2,1H3.
What are the key properties of S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate?
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate has a molecular weight of 232.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).