Basic information
- Standard SMILES
NC(CSS(=O)(=O)O)=NC12CC3CC(CC(C3)C1)C2- InChIKey
QJASRALIKMGNNE-UHFFFAOYSA-N- Molecular formula
- C12H20N2O3S2
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.0915345
Names & identifiers
- Preferred name
- Methanethiol, (N-1-adamantyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 1-[(1-amino-2-sulfosulfanylethylidene)amino]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-(adamantan-1-ylamino)-2-iminoethyl] ester
- Molecular formula
- C12H20N2O3S2
- Molecular weight
- 304.43
Names & synonyms
BRN 398540140283-70-3Methanethiol, (N-1-adamantyl)amidino-, hydrogen sulfate (ester)S-((N-1-Adamantylamidino)methyl) hydrogen sulfateDTXSID80193282Thiosulfuric acid (H2S203), S-(2-imino-2-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl) esterRefChem:352422DTXCID90115773S-{(2Z)-2-[(Adamantan-1-yl)imino]-2-aminoethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(adamantan-1-ylamino)-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl] ester
Database identifiers
- CAS
40283-70-3- PubChem CID
- 64340
- DTXSID
DTXSID80193282- Nikkaji
- J41.685A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Density
- 1.69 · 1.69±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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