Basic information
- CAS
5331-02-2- Standard SMILES
CC(=O)SCC(Br)C(N)=O- InChIKey
NHYONCFBJDVWLW-UHFFFAOYSA-N- Molecular formula
- C5H8BrNO2S
- Average molar mass
- 226.09 g/mol
- Monoisotopic mass
- 224.94591
Names & identifiers
- Preferred name
- Acetic acid, thioester with 2-bromo-3-mercatopropanamide
- IUPAC
- S-(3-amino-2-bromo-3-oxopropyl) ethanethioate
Names & synonyms
NSC2551ACETIC ACID, THIOESTER WITH 2-BROMO-3-MERCATOPROPANAMIDENSC-25515331-02-2
Database identifiers
- CAS
5331-02-2- PubChem CID
- 220187
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 85.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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