Ethanethiol, 2-(4-(o-hydroxyphenyl)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21224-51-1- Standard SMILES
O=S(=O)(O)SCCNCCCCc1ccccc1O- InChIKey
FKUGQEPPZIDKBV-UHFFFAOYSA-N- Molecular formula
- C12H19NO4S2
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.07555043
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(o-hydroxyphenyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-hydroxy-2-[4-(2-sulfosulfanylethylamino)butyl]benzene
Names & synonyms
S-2-((4-(o-Hydroxyphenyl)butyl)amino)ethyl thiosulfate2-((4-(o-Hydroxyphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)21224-51-1Ethanethiol, 2-(4-(o-hydroxyphenyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340435s-(2-{[4-(2-hydroxyphenyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID70943612S-2-{[4-(2-Hydroxyphenyl)butyl]amino}ethyl hydrogen sulfurothioate
Database identifiers
- CAS
21224-51-1- PubChem CID
- 210351
- DTXSID
DTXSID70943612- Nikkaji
- J87.765D
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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