Basic information
- Standard SMILES
NC(CSS(=O)(=O)O)=NCCCCOc1ccccc1- InChIKey
GKOYNKLWWVOIMC-UHFFFAOYSA-N- Molecular formula
- C12H18N2O4S2
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.07079906
Names & identifiers
- Preferred name
- Methanethiol, N-(4-phenoxybutyl)amidino-, hydrogen thiosulfate
- IUPAC
- 4-[(1-amino-2-sulfosulfanylethylidene)amino]butoxybenzene
- English name
- Thiosulfuric acid hydrogen S-[2-imino-2-[(4-phenoxybutyl)amino]ethyl] ester
- Molecular formula
- C12H18N2O4S2
- Molecular weight
- 318.41
Names & synonyms
40283-90-7NSC 187513Methanethiol, N-(4-phenoxybutyl)amidino-, hydrogen thiosulfateS-((N-(4-Phenoxybutyl)amidino)methyl) hydrogen thiosulfateDTXSID40193288Thiosulfuric acid (H2S2O3), S-(2-imino-2-((4-phenoxybutyl)amino)ethyl) esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[(4-phenoxybutyl)amino]ethyl] esterRefChem:352459DTXCID50115779Thiosulfuric acid (H2S2O3), S-(2-imino-2-((4-phenoxybutyl)amino)ethyl) ester (9CI)NSC187513s-{(2z)-2-amino-2-[(4-phenoxybutyl)imino]ethyl} hydrogen sulfurothioate
Show more names
Thiosulfuric acid hydrogen S-[2-imino-2-[(4-phenoxybutyl)amino]ethyl] ester
NSC-1875134-[(2-sulfosulfanylethanimidoyl)amino]butoxybenzeneS-(2-Imino-2-((4-phenoxybutyl)amino)ethyl) hydrogen thiosulfateThiosulfuric acid (H2S2O3), {S-[2-imino-2-[(4-phenoxybutyl)amino]ethyl]} ester
Database identifiers
- CAS
40283-90-7- PubChem CID
- 99141
- DTXSID
DTXSID40193288- Nikkaji
- J41.728I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 387
Physicochemical properties
- Density
- 1.34 · 1.34±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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