Basic information
- Standard SMILES
CC(C)NCCSS(=O)(=O)O- InChIKey
HDIYFZDHQUQHER-UHFFFAOYSA-N- Molecular formula
- C5H13NO3S2
- Average molar mass
- 199.3 g/mol
- Monoisotopic mass
- 199.03368528
Names & identifiers
- Preferred name
- Ethanethiol, 2-isopropylamino-, hydrogen sulfate (ester)
- IUPAC
- 2-(2-sulfosulfanylethylamino)propane
- English name
- Thiosulfuric acid hydrogen S-[2-(isopropylamino)ethyl] ester
- Molecular formula
- C5H13NO3S2
- Molecular weight
- 199.29
Names & synonyms
Ethanethiol, 2-isopropylamino-, hydrogen sulfate (ester)BRN 23569322-Isopropylaminoethanethiol hydrogen sulfate (ester)929-08-8DTXSID90239180RefChem:340561DTXCID10161671S-{2-[(Propan-2-yl)amino]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(isopropylamino)ethyl] ester
Database identifiers
- CAS
929-08-8- PubChem CID
- 70237
- DTXSID
DTXSID90239180- Nikkaji
- J49.754A
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Density
- 1.305 · 1.305±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.405 · -4.405±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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