Basic information
- CAS
21221-00-1- Standard SMILES
COc1ccc([C@H](O)C(C)(C)NCCOS(=O)(O)=S)cc1OC- InChIKey
WAFNODZSIDRWBR-ZDUSSCGKSA-N- Molecular formula
- C14H23NO6S2
- Average molar mass
- 365.5 g/mol
- Monoisotopic mass
- 365.0966798
Names & identifiers
- Preferred name
- Ethanethiol, 2-((1,1-dimethyl-2-hydroxy-2-(3,4-methoxyphenyl))ethyl)amino-, hydrogen sulfate (ester)
- IUPAC
- (1S)-1-(3,4-dimethoxyphenyl)-2-(2-hydroxysulfonothioyloxyethylamino)-2-methylpropan-1-ol
Names & synonyms
BRN 307174621221-00-1Ethanethiol, 2-((1,1-dimethyl-2-hydroxy-2-(3,4-methoxyphenyl))ethyl)amino-, hydrogen sulfate (ester)RefChem:340253o-(2-{[(1s)-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-methylpropan-2-yl]amino}ethyl) hydrogen sulfurothioateDTXSID80943603O-(2-{[1-(3,4-Dimethoxyphenyl)-1-hydroxy-2-methylpropan-2-yl]amino}ethyl) hydrogen sulfurothioate
Database identifiers
- CAS
21221-00-1- PubChem CID
- 210340
- DTXSID
DTXSID80943603
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 466
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…