Basic information
- CAS
21224-52-2- Standard SMILES
O=S(=O)(O)SCCNCCCCc1ccc(O)cc1- InChIKey
FHLUCOZHKRLUPC-UHFFFAOYSA-N- Molecular formula
- C12H19NO4S2
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.07555043
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-hydroxyphenyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-hydroxy-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
Names & synonyms
S-2-((4-(p-Hydroxyphenyl)butyl)amino)ethyl thiosulfate2-((4-(p-Hydroxyphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)21224-52-2Ethanethiol, 2-(4-(p-hydroxyphenyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340441s-(2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID30943613S-2-{[4-(4-Hydroxyphenyl)butyl]amino}ethyl hydrogen sulfurothioate
Database identifiers
- CAS
21224-52-2- PubChem CID
- 210352
- DTXSID
DTXSID30943613- Nikkaji
- J87.766B
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
- 321
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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