Methanethiol, (N-cycloheptylethyl)amidino-, hydrogen sulfate (ester)
Basic information
- CAS
40283-62-3- Standard SMILES
NC(CSS(=O)(=O)O)=NCCC1CCCCCC1- InChIKey
CYMGNLQIIHMKDZ-UHFFFAOYSA-N- Molecular formula
- C11H22N2O3S2
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.10718492
Names & identifiers
- Preferred name
- Methanethiol, (N-cycloheptylethyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 2-[(1-amino-2-sulfosulfanylethylidene)amino]ethylcycloheptane
- English name
- Thiosulfuric acid hydrogen S-[2-[(2-cycloheptylethyl)amino]-2-iminoethyl] ester
- Molecular formula
- C11H22N2O3S2
- Molecular weight
- 294.43
Names & synonyms
40283-62-3S-((N-Cycloheptylethylamidino)methyl) hydrogen thiosulfateBRN 3971669Methanethiol, (N-cycloheptylethyl)amidino-, hydrogen sulfate (ester)DTXSID60193280RefChem:352429DTXCID70115771s-{(2z)-2-amino-2-[(2-cycloheptylethyl)imino]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[(2-cycloheptylethyl)amino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(2-cycloheptylethyl)amino]-2-iminoethyl] ester
Database identifiers
- CAS
40283-62-3- PubChem CID
- 218155
- DTXSID
DTXSID60193280- Nikkaji
- J41.703C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Density
- 1.37 · 1.37±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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