Basic information
- CAS
152436-62-9- Standard SMILES
N#C/C(=C\c1ccc2c(c1)OCO2)C(N)=S- InChIKey
RHTVPWVESMJUOP-FPYGCLRLSA-N- Molecular formula
- C11H8N2O2S
- Average molar mass
- 232.26 g/mol
- Monoisotopic mass
- 232.03064868
Names & identifiers
- Preferred name
- (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
- IUPAC
- (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
Names & synonyms
(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide152436-62-9MLS001012147CHEMBL1601414DTXSID701327822HMS2786C04AKOS003246213SMR000425344(E)-3-Benzo[1,3]dioxol-5-yl-2-cyano-thioacrylamide(E)-3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoprop-2-enethioamide(2E)-3-(2H-1,3-BENZODIOXOL-5-YL)-2-CYANOPROP-2-ENETHIOAMIDE
Database identifiers
- CAS
152436-62-9- PubChem CID
- 720197
- DTXSID
DTXSID701327822- ChEMBL
CHEMBL1601414
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 371
Experimental & physicochemical properties
Solubility5.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…