Basic information
- CAS
2045-16-1- Standard SMILES
CC(=O)Sc1ccc(N(CCBr)CCBr)cc1- InChIKey
RJTQXAGEXLGPGB-UHFFFAOYSA-N- Molecular formula
- C12H15Br2NOS
- Average molar mass
- 381.13 g/mol
- Monoisotopic mass
- 378.92411
Names & identifiers
- Preferred name
- Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol
- IUPAC
- S-[4-[bis(2-bromoethyl)amino]phenyl] ethanethioate
Names & synonyms
BRN 2811877ACETIC ACID, THIO-, S-ESTER with 4-(BIS(2-BROMOETHYL)AMINO)BENZENE THIOL2045-16-1Acetic acid, thio-, S-(bis(2-bromoethylamino)phenyl esterDTXSID80174399RefChem:316705DTXCID1096890CHEMBL3246927S-{4-[Bis(2-bromoethyl)amino]phenyl} ethanethioate
Database identifiers
- CAS
2045-16-1- PubChem CID
- 16281
- DTXSID
DTXSID80174399- ChEMBL
CHEMBL3246927- Nikkaji
- J54.977K
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 227
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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