Basic information
- Standard SMILES
NC(CSS(=O)(=O)O)=NCCCOC12CC3CC(CC(C3)C1)C2- InChIKey
PDJVXXPVGQISQR-UHFFFAOYSA-N- Molecular formula
- C15H26N2O4S2
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.13339931
Names & identifiers
- Preferred name
- Methanethiol, N-(3-(1-adamantyloxy)propyl)amidino-, hydrogen thiosulfate (ester)
- IUPAC
- 1-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propoxy]adamantane
- English name
- Thiosulfuric acid hydrogen S-[2-[3-[(adamantan-1-yl)oxy]propylamino]-2-iminoethyl] ester
- Molecular formula
- C15H26N2O4S2
- Molecular weight
- 362.51
Names & synonyms
BRN 4000763Methanethiol, N-(3-(1-adamantyloxy)propyl)amidino-, hydrogen thiosulfate (ester)30771-85-8DTXSID10184789S-((N-(3-(1-Adamantyloxy)propyl)amidino)methyl) hydrogen thiosulfateRefChem:352452DTXCID00107280S-[(2Z)-2-({3-[(Adamantan-1-yl)oxy]propyl}imino)-2-aminoethyl] hydrogen sulfurothioateS-carboxamidiniummethyl>thiosulfatThiosulfuric acid hydrogen S-[2-[3-[(adamantan-1-yl)oxy]propylamino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[[3-(tricyclo[3.3.1.13,7]dec-1-yloxy)propyl]amino]ethyl] ester
Database identifiers
- CAS
30771-85-8- PubChem CID
- 64278
- DTXSID
DTXSID10184789- Nikkaji
- J41.690H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 515
Physicochemical properties
- Density
- 1.549 · 1.549±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.68 · -4.680±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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