Basic information
- CAS
1191-49-7- Standard SMILES
CCCCCCCNCCSS(=O)(=O)O- InChIKey
BDADSRBGWZXOQY-UHFFFAOYSA-N- Molecular formula
- C9H21NO3S2
- Average molar mass
- 255.4 g/mol
- Monoisotopic mass
- 255.09628588
Names & identifiers
- Preferred name
- Ethanethiol, 2-heptylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)heptane
- English name
- Thiosulfuric acid S-[2-(heptylamino)ethyl] ester
- Molecular weight
- 0
Names & synonyms
1191-49-72-Heptylaminoethanethiol hydrogen sulfate (ester)BRN 2364929Ethanethiol, 2-heptylamino-, hydrogen sulfate (ester)RefChem:3405551-(2-sulfosulfanylethylamino)heptanes-[2-(heptylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid S-[2-(heptylamino)ethyl] esterDTXSID50922869
Database identifiers
- CAS
1191-49-7- PubChem CID
- 70930
- DTXSID
DTXSID50922869- Nikkaji
- J40.591D
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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