Ethanethiol, 2-(7-hydroxyheptyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21220-88-2- Standard SMILES
O=S(=O)(O)SCCNCCCCCCCO- InChIKey
DRGXJYXFZCRBMA-UHFFFAOYSA-N- Molecular formula
- C9H21NO4S2
- Average molar mass
- 271.4 g/mol
- Monoisotopic mass
- 271.0912005
Names & identifiers
- Preferred name
- Ethanethiol, 2-(7-hydroxyheptyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-hydroxy-7-(2-sulfosulfanylethylamino)heptane
Names & synonyms
BRN 3051337S-2-((7-Hydroxyheptyl)amino)ethyl thiosulfate21220-88-22-((7-Hydroxyheptyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(7-hydroxyheptyl)amino-, hydrogen sulfate (ester)RefChem:340516s-{2-[(7-hydroxyheptyl)amino]ethyl} hydrogen sulfurothioateDTXSID50943594S-2-[(7-Hydroxyheptyl)amino]ethyl hydrogen sulfurothioate
Database identifiers
- CAS
21220-88-2- PubChem CID
- 210314
- DTXSID
DTXSID50943594- Nikkaji
- J87.761A
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
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Compound notes
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