Propanethiol, 3-((5-cyclooctyloxypentyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
38914-42-0- Standard SMILES
O=S(=O)(O)SCCCNCCCCCOC1CCCCCCC1- InChIKey
SWNNISFWMQYKEP-UHFFFAOYSA-N- Molecular formula
- C16H33NO4S2
- Average molar mass
- 367.6 g/mol
- Monoisotopic mass
- 367.18510088
Names & identifiers
- Preferred name
- Propanethiol, 3-((5-cyclooctyloxypentyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 5-(3-sulfosulfanylpropylamino)pentoxycyclooctane
- English name
- 3-((5-Cyclooctyloxypentyl)amino)propanethiol, hydrogen sulfate (ester)
- Molecular formula
- C16H33NO4S2
- Molecular weight
- 367.57
Names & synonyms
BRN 247348238914-42-03-((5-Cyclooctyloxypentyl)amino)propanethiol, hydrogen sulfate (ester)Propanethiol, 3-((5-cyclooctyloxypentyl)amino)-, hydrogen sulfate (ester)RefChem:374572s-(3-{[5-(cyclooctyloxy)pentyl]amino}propyl) hydrogen sulfurothioateDTXSID70959692Thiosulfuric acid S-[3-[[5-(cyclooctyloxy)pentyl]amino]propyl] esterThiosulfuric acid (H2S2O3), S-[3-[[5-(cyclooctyloxy)pentyl]amino]propyl] ester
Database identifiers
- CAS
38914-42-0- PubChem CID
- 217429
- DTXSID
DTXSID70959692- Nikkaji
- J50.931K
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Density
- 1.15 · 1.15±0.1 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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