Methanethiol, N-(3,4-dimethoxyphenethyl)amidino-, hydrogen thiosulfate
Basic information
- CAS
40283-95-2- Standard SMILES
COc1ccc(CCN=C(N)CSS(=O)(=O)O)cc1OC- InChIKey
IFKQSCSWOTVYMY-UHFFFAOYSA-N- Molecular formula
- C12H18N2O5S2
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.06571403
Names & identifiers
- Preferred name
- Methanethiol, N-(3,4-dimethoxyphenethyl)amidino-, hydrogen thiosulfate
- IUPAC
- 4-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1,2-dimethoxybenzene
- English name
- Thiosulfuric acid hydrogen S-[2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-iminoethyl] ester
- Molecular formula
- C12H18N2O5S2
- Molecular weight
- 334.41
Names & synonyms
BRN 399486140283-95-2S-((N-(3,4-Dimethoxyphenethyl)amidino)methyl) hydrogen thiosulfateMethanethiol, N-(3,4-dimethoxyphenethyl)amidino-, hydrogen thiosulfateRefChem:352450DTXSID30960704S-(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-iminoethyl) hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-iminoethyl] ester
Database identifiers
- CAS
40283-95-2- PubChem CID
- 218170
- DTXSID
DTXSID30960704- Nikkaji
- J41.716E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 435
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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