Basic information
- CAS
30771-86-9- Standard SMILES
CC(CN=C(N)CSS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2- InChIKey
UCDWLIXRVZBBKA-UHFFFAOYSA-N- Molecular formula
- C15H26N2O4S2
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.13339931
Names & identifiers
- Preferred name
- Methanethiol, N-(2-(1-adamantyloxy)-2-methylethyl)amidino-, hydrogen thiosulfate (ester)
- IUPAC
- 1-[1-[(1-amino-2-sulfosulfanylethylidene)amino]propan-2-yloxy]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-imino-2-[[2-[(tricyclo[3.3.1.13,7]decan-1-yl)oxy]propyl]amino]ethyl] ester
- Molecular formula
- C15H26N2O4S2
- Molecular weight
- 362.51
Names & synonyms
30771-86-9Methanethiol, N-(2-(1-adamantyloxy)-2-methylethyl)amidino-, hydrogen thiosulfate (ester)RefChem:1089092NSC193496S-((N-(2-(1-Adamantyloxy)-2-methylethyl)amidino)methyl) hydrogen thiosulfateThiosulfuric acid, S-ester with N-(2-(1-adamantyloxy)propyl)-2-mercaptoacetamidineThiosulfuric acid, S-ester with N-[2-(1-adamantyloxy)propyl]-2-mercaptoacetamidineNSC 193496BRN 4000735DTXSID901384751NSC-1934961-[1-methyl-2-[(2-sulfosulfanylethanimidoyl)amino]ethoxy]adamantane
Show more names
Thiosulfuric acid (H2S2O3), S-[2-imino-2-[[2-(tricyclo[3.3.1.13,7]dec-1-yloxy)propyl]amino]ethyl] esterThiosulfuric acid hydrogen S-[2-imino-2-[[2-[(tricyclo[3.3.1.13,7]decan-1-yl)oxy]propyl]amino]ethyl] ester
S-(2-((2-(1-Adamantyloxy)propyl)amino)-2-iminoethyl) hydrogen thiosulfateThiosulfuric acid, S-ester with {N-[2-(1-adamantyloxy)propyl]-2-mercaptoacetamidine}
Database identifiers
- CAS
30771-86-9- PubChem CID
- 64279
- DTXSID
DTXSID901384751- Nikkaji
- J41.689D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- -4.68 · -4.68±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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