Basic information
- Standard SMILES
CC12CC3CC(C)(C1)CC(CN=C(N)CSS(=O)(=O)O)(C3)C2- InChIKey
SQMLXMDRLSPKTA-UHFFFAOYSA-N- Molecular formula
- C15H26N2O3S2
- Average molar mass
- 346.5 g/mol
Names & identifiers
- Preferred name
- Methanethiol, (N-(3,5-dimethyl)-1-adamantylmethyl)amidino-, hydrogen thiosulfate
- IUPAC
- 1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3,5-dimethyladamantane
- English name
- Thiosulfuric acid hydrogen S-[2-[[(3,5-dimethyltricyclo[3.3.1.13,7]decan-1-yl)methyl]amino]-2-iminoethyl] ester
- Molecular formula
- C15H26N2O3S2
- Molecular weight
- 346.51
Names & synonyms
BRN 399206840283-76-9S-((N-(3,5-Dimethyl)-1-adamantylmethylamidino)methyl) hydrogen thiosulfateMethanethiol, (N-(3,5-dimethyl)-1-adamantylmethyl)amidino-, hydrogen thiosulfateRefChem:352421DTXSID00960695S-(2-{[(3,5-Dimethyladamantan-1-yl)methyl]amino}-2-iminoethyl) hydrogen sulfurothioateThiosulfuric acid (H2S2O3), S-[2-[[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)methyl]amino]-2-iminoethyl] esterThiosulfuric acid hydrogen S-[2-[[(3,5-dimethyltricyclo[3.3.1.13,7]decan-1-yl)methyl]amino]-2-iminoethyl] ester
Database identifiers
- CAS
40283-76-9- PubChem CID
- 64345
- DTXSID
DTXSID00960695
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- -4.67 · -4.67±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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