Basic information
- Standard SMILES
NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(C3)C1)C2- InChIKey
WSKDAHGQWHFGFH-UHFFFAOYSA-N- Molecular formula
- C14H24N2O3S2
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.12283463
Names & identifiers
- Preferred name
- Methanethiol, (N-1-adamantylethyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 1-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-[2-(adamantan-1-yl)ethylamino]-2-iminoethyl] ester
- Molecular formula
- C14H24N2O3S2
- Molecular weight
- 332.48
Names & synonyms
BRN 399060640283-73-6S-((N-1-Adamantylamidino)methyl) hydrogen thiosulfateMethanethiol, (N-1-adamantylethyl)amidino-, hydrogen sulfate (ester)RefChem:352424DTXSID40960694S-(2-{[2-(Adamantan-1-yl)ethyl]amino}-2-iminoethyl) hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[2-(adamantan-1-yl)ethylamino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[(2-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]ethyl] ester
Database identifiers
- CAS
40283-73-6- PubChem CID
- 64342
- DTXSID
DTXSID40960694- Nikkaji
- J41.686J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- -4.68 · -4.68±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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