Basic information
- CAS
949-96-2- Standard SMILES
O=S(=O)(O)SCCNCc1ccccc1- InChIKey
BDWRWXCLAKVGMM-UHFFFAOYSA-N- Molecular formula
- C9H13NO3S2
- Average molar mass
- 247.3 g/mol
- Monoisotopic mass
- 247.03368562
Names & identifiers
- Preferred name
- Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)
- IUPAC
- (2-sulfosulfanylethylamino)methylbenzene
Names & synonyms
Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)2-Benzylaminoethanethiol hydrogen sulfate (ester)BRN 2649201949-96-2DTXSID70241680RefChem:340546DTXCID00164171S-[2-(benzylamino)ethyl] hydrogen sulfurothioate
Database identifiers
- CAS
949-96-2- PubChem CID
- 70367
- DTXSID
DTXSID70241680- Nikkaji
- J43.011K
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 255
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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