Basic information
- CAS
40283-60-1- Standard SMILES
NC(CSS(=O)(=O)O)=NC1CCCCCC1- InChIKey
VYSJWMOSNCCCOS-UHFFFAOYSA-N- Molecular formula
- C9H18N2O3S2
- Average molar mass
- 266.4 g/mol
- Monoisotopic mass
- 266.07588444
Names & identifiers
- Preferred name
- Methanethiol, (N-cycloheptyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- [(1-amino-2-sulfosulfanylethylidene)amino]cycloheptane
- English name
- Thiosulfuric acid hydrogen S-[2-(cycloheptylamino)-2-iminoethyl] ester
- Molecular formula
- C9H18N2O3S2
- Molecular weight
- 266.38
Names & synonyms
BRN 396575440283-60-1S-((N-Cycloheptylamidino)methyl) hydrogen thiosulfateMethanethiol, (N-cycloheptyl)amidino-, hydrogen sulfate (ester)RefChem:352428DTXSID00960690S-[2-(Cycloheptylamino)-2-iminoethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(cycloheptylamino)-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-(cycloheptylamino)-2-iminoethyl] ester
Database identifiers
- CAS
40283-60-1- PubChem CID
- 218153
- DTXSID
DTXSID00960690- Nikkaji
- J41.702E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Density
- 1.45 · 1.45±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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