Ethanethiol, 2-(1-hydroxy-2-decyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21220-96-2- Standard SMILES
CCCCCCCCC(CO)NCCSS(=O)(=O)O- InChIKey
ASIGPKVMVQVJFF-UHFFFAOYSA-N- Molecular formula
- C12H27NO4S2
- Average molar mass
- 313.5 g/mol
- Monoisotopic mass
- 313.13815069
Names & identifiers
- Preferred name
- Ethanethiol, 2-(1-hydroxy-2-decyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-hydroxy-2-(2-sulfosulfanylethylamino)decane
Names & synonyms
BRN 3055061S-2-((1-Hydroxy-2-decyl)amino)ethyl thiosulfate21220-96-22-((1-Hydroxy-2-decyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(1-hydroxy-2-decyl)amino-, hydrogen sulfate (ester)RefChem:340326s-{2-[(1-hydroxydecan-2-yl)amino]ethyl} hydrogen sulfurothioateDTXSID60943601
Database identifiers
- CAS
21220-96-2- PubChem CID
- 210336
- DTXSID
DTXSID60943601- Nikkaji
- J87.760C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 291
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Compound notes
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