Ethanethiol, 2-(1-adamantyl)amino-, hydrogen phosphate (ester), hydrate
Basic information
- CAS
90378-85-1- Standard SMILES
O.O=P(O)(O)SCCNC12CC3CC(CC(C3)C1)C2- InChIKey
UOFFFUARLHFHDO-UHFFFAOYSA-N- Molecular formula
- C12H24NO4PS
- Average molar mass
- 309.36 g/mol
- Monoisotopic mass
- 309.11636642
Names & identifiers
- Preferred name
- Ethanethiol, 2-(1-adamantyl)amino-, hydrogen phosphate (ester), hydrate
- IUPAC
- 2-(1-adamantylamino)ethylsulfanylphosphonic acid;hydrate
Names & synonyms
90378-85-1Ethanethiol, 2-(1-adamantyl)amino-, hydrogen phosphate (ester), hydrate2-(1-Adamantyl)aminoethanethiol hydrogen phosphate (ester) hydrateDTXSID40238108RefChem:340324DTXCID20160599S-{2-[(Adamantan-1-yl)amino]ethyl} dihydrogen phosphorothioate--water (1/1)
Database identifiers
- CAS
90378-85-1- PubChem CID
- 64550
- DTXSID
DTXSID40238108
Properties
Computed structural properties
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
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Compound notes
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