Basic information
- Standard SMILES
NC(CSS(=O)(=O)O)=NCCCC12CC3CC(CC(C3)C1)C2- InChIKey
LSCXOLOEXRAZJZ-UHFFFAOYSA-N- Molecular formula
- C15H26N2O3S2
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.13848469
Names & identifiers
- Preferred name
- Methanethiol, (N-1-adamantylpropyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 1-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-[3-(adamantan-1-yl)propylamino]-2-iminoethyl] ester
- Molecular formula
- C15H26N2O3S2
- Molecular weight
- 346.51
Names & synonyms
BRN 3992350Methanethiol, (N-1-adamantylpropyl)amidino-, hydrogen sulfate (ester)40283-74-7S-((N-1-Adamantylpropylamidino)methyl) hydrogen thiosulfateDTXSID00193284RefChem:352427DTXCID10115775S-[(2Z)-2-{[3-(Adamantan-1-yl)propyl]imino}-2-aminoethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[3-(adamantan-1-yl)propylamino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[(3-tricyclo[3.3.1.13,7]dec-1-ylpropyl)amino]ethyl] ester
Database identifiers
- CAS
40283-74-7- PubChem CID
- 64343
- DTXSID
DTXSID00193284- Nikkaji
- J41.692D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Density
- 1.52 · 1.52±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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