Basic information
- Standard SMILES
O=S(=O)(O)SCCNC1CCCCCCC1- InChIKey
YDVWJKCVMAVQFZ-UHFFFAOYSA-N- Molecular formula
- C10H21NO3S2
- Average molar mass
- 267.4 g/mol
- Monoisotopic mass
- 267.09628553
Names & identifiers
- Preferred name
- Ethanethiol, 2-cyclooctylamino-, hydrogen sulfate (ester)
- IUPAC
- (2-sulfosulfanylethylamino)cyclooctane
- English name
- Thiosulfuric acid hydrogen=S-[2-(cyclooctylamino)ethyl] ester
- Molecular formula
- C10H21NO3S2
- Molecular weight
- 267.4
Names & synonyms
2-Cyclooctylaminoethanethiol hydrogen sulfate (ester)BRN 2648699953-07-1Ethanethiol, 2-cyclooctylamino-, hydrogen sulfate (ester)RefChem:340551DTXSID70915036S-[2-(Cyclooctylamino)ethyl] hydrogen sulfurothioate2-Cyclooctylamino-aethanthioschwefelsaeureThiosulfuric acid hydrogen=S-[2-(cyclooctylamino)ethyl] esterThiosulfuric acid (H2S2O3), S-[2-(cyclooctylamino)ethyl] ester
Database identifiers
- CAS
953-07-1- PubChem CID
- 70375
- DTXSID
DTXSID70915036- Nikkaji
- J49.725H
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -4.4 · -4.40±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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