1-Propanethiol, 3-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfate
Basic information
- CAS
38914-74-8- Standard SMILES
COc1ccc(CCCCNCCCSS(=O)(=O)O)cc1- InChIKey
JKPNBDINHLNEKN-UHFFFAOYSA-N- Molecular formula
- C14H23NO4S2
- Average molar mass
- 333.5 g/mol
- Monoisotopic mass
- 333.10685056
Names & identifiers
- Preferred name
- 1-Propanethiol, 3-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfate
- IUPAC
- 1-methoxy-4-[4-(3-sulfosulfanylpropylamino)butyl]benzene
- English name
- Thiosulfuric acid S-[3-[[4-(4-methoxyphenyl)butyl]amino]propyl] ester
- Molecular formula
- C14H23NO4S2
- Molecular weight
- 333.47
Names & synonyms
BRN 2993276S-3-((4-(p-Methoxyphenyl)butyl)amino)propyl hydrogen thiosulfate38914-74-81-Propanethiol, 3-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfateRefChem:234602s-(3-{[4-(4-methoxyphenyl)butyl]amino}propyl) hydrogen sulfurothioateDTXSID50959695Thiosulfuric acid S-[3-[[4-(4-methoxyphenyl)butyl]amino]propyl] esterThiosulfuric acid (H2S2O3), S-[3-[[4-(4-methoxyphenyl)butyl]amino]propyl] ester
Database identifiers
- CAS
38914-74-8- PubChem CID
- 217437
- DTXSID
DTXSID50959695- Nikkaji
- J50.933G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Density
- 1.234 · 1.234±0.06 g/cm3(Predicted)
- pka
- -4.15 · -4.15±0.30(Predicted)
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Related reactions
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Compound notes
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