Basic information
- CAS
17823-77-7- Standard SMILES
COC(=O)C(C#N)=C(Br)SC- InChIKey
CMALURVLVRDGQG-UHFFFAOYSA-N- Molecular formula
- C6H6BrNO2S
- Average molar mass
- 236.09 g/mol
- Monoisotopic mass
- 234.93026
Names & identifiers
- Preferred name
- Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoate
- IUPAC
- methyl 3-bromo-2-cyano-3-methylsulfanylprop-2-enoate
Names & synonyms
Methyl 3-bromo-2-cyano-3-(methylthio)-2-propenoateDTXSID30122907217823-77-7Methyl 3-bromo-2-cyano-3-(methylsulfanyl)prop-2-enoate
Database identifiers
- CAS
17823-77-7- PubChem CID
- 4073232
- DTXSID
DTXSID301229072
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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