Basic information
- CAS
63869-36-3- Standard SMILES
Cc1ccc(CN=C(N)CSS(=O)(=O)O)cc1C- InChIKey
SJTMUPFIWQTRER-UHFFFAOYSA-N- Molecular formula
- C11H16N2O3S2
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.06023437
Names & identifiers
- Preferred name
- Methanethiol, N-(3,4-dimethylbenzyl)amidino-, hydrogen thiosulfate
- IUPAC
- 4-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-1,2-dimethylbenzene
- English name
- Thiosulfuric acid hydrogen S-[2-(3,4-dimethylbenzylamino)-2-iminoethyl] ester
- Molecular formula
- C11H16N2O3S2
- Molecular weight
- 288.39
Names & synonyms
63869-36-3Methanethiol, N-(3,4-dimethylbenzyl)amidino-, hydrogen thiosulfateNSC 187526DTXSID40213354N-[3,4-Dimethylbenzylcarboxamidino]methanethiosurfuric acidThiosulfuric acid (H2S2O3), S-(((((3,4-dimethylphenyl)methyl)amino)imino)methyl) esterN-(3,4-Dimethylbenzylcarboxamidino)methanethiosurfuric acidRefChem:352451DTXCID40135845SJTMUPFIWQTRER-UHFFFAOYSA-NS-((N-(3,4-Dimethylbenzyl)amidino)methyl) hydrogen thiosulfateNSC187526
Show more names
Thiosulfuric acid hydrogen S-[2-(3,4-dimethylbenzylamino)-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[(3,4-dimethylphenyl)methyl]amino]-2-iminoethyl] ester
NSC-1875261,2-dimethyl-4-[[(2-sulfosulfanylethanimidoyl)amino]methyl]benzeneS-(2-((3,4-Dimethylbenzyl)amino)-2-iminoethyl) hydrogen thiosulfateS-(2-[(3,4-Dimethylbenzyl)amino]-2-iminoethyl) hydrogen thiosulfate #S-[(2Z)-2-Amino-2-{[(3,4-dimethylphenyl)methyl]imino}ethyl] hydrogen sulfurothioateThiosulfuric acid (H2S2O3),4-dimethylphenyl)methyl]amino]imino]methyl] ester
Database identifiers
- CAS
63869-36-3- PubChem CID
- 99142
- DTXSID
DTXSID40213354- Nikkaji
- J85.440I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Density
- 1.353 · 1.353±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.678 · -4.678±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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