Basic information
- CAS
38914-76-0- Standard SMILES
COc1ccc(CCCCNC(C)CSS(=O)(=O)O)cc1- InChIKey
ODCRDIUZBXHSBN-UHFFFAOYSA-N- Molecular formula
- C14H23NO4S2
- Average molar mass
- 333.5 g/mol
- Monoisotopic mass
- 333.10685022
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-methoxyphenyl)butyl)amino-2-methyl-, hydrogen thiosulfate
- IUPAC
- 1-methoxy-4-[4-(1-sulfosulfanylpropan-2-ylamino)butyl]benzene
- English name
- Thiosulfuric acid hydrogen S-[2-[[4-(4-methoxyphenyl)butyl]amino]propyl] ester
- Molecular formula
- C14H23NO4S2
- Molecular weight
- 333.47
Names & synonyms
BRN 299312738914-76-0Ethanethiol, 2-(4-(p-methoxyphenyl)butyl)amino-2-methyl-, hydrogen thiosulfateThiosulfuric acid S-[2-[[4-[p-methoxyphenyl]butyl]amino]propyl esterThiosulfuric acid S-(2-((4-(p-methoxyphenyl)butyl)amino)propyl esterRefChem:340447ODCRDIUZBXHSBN-UHFFFAOYSA-NS-(2-((4-(p-Methoxyphenyl)butyl)amino)ethyl-2-methyl) hydrogen thiosulfates-(2-{[4-(4-methoxyphenyl)butyl]amino}propyl) hydrogen sulfurothioateDTXSID70959697S-(2-([4-(4-Methoxyphenyl)butyl]amino)propyl) hydrogen thiosulfate #Thiosulfuric acid hydrogen S-[2-[[4-(4-methoxyphenyl)butyl]amino]propyl] ester
Show more names
Thiosulfuric acid (H2S2O3), S-[2-[[4-(4-methoxyphenyl)butyl]amino]propyl] ester
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- pka
- -4.34 · -4.34±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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