8-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2H-1-benzothiopyran-4-ol
Basic information
- CAS
111897-93-9- Standard SMILES
CC(C)(C)NCC(O)COc1cccc2c1SCCC2O- InChIKey
RVGKVEPDZHPSBE-UHFFFAOYSA-N- Molecular formula
- C16H25NO3S
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.15551483
Overview
structure given in first source
Names & identifiers
- Preferred name
- 8-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2H-1-benzothiopyran-4-ol
- IUPAC
- 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-thiochromen-4-ol
- English name
- 4-hydroxytertatolol
- Molecular formula
- C16H25NO3S
- Molecular weight
- 311.44
Names & synonyms
4-Hydroxytertatolol111897-93-9RKM76FBC3FS-109501-tert-Butylamino-3-(4-hydroxythio chroman-8-yloxy)-2-propanol8-(3-((1,1-DIMETHYLETHYL)AMINO)-2-HYDROXYPROPOXY)-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OLRefChem:99416hydroxytertatolol2H-1-Benzothiopyran-4-ol, 8-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-S 109508-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-thiochromen-4-olUNII-RKM76FBC3F
Show more names
Fluoroestradiol Impurity 202H-1-Benzothiopyran-4-ol, 8-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-
SCHEMBL10724022DTXSID70920605Q170814378-[3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY]-3,4-DIHYDRO-2H-1-BENZOTHIOPYRAN-4-OL
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- FDA UNII
- 76 FBC3F · RKM76FBC3F
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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