Basic information
- CAS
56223-60-0- Standard SMILES
Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C(SCCO)=N2.[Cl-]- InChIKey
ZGRRBICBPANSIR-UHFFFAOYSA-N- Molecular formula
- C10H15ClN4O3S
- Average molar mass
- 306.77 g/mol
- Monoisotopic mass
- 306.0553392
Names & identifiers
- Preferred name
- Caffeine, 8-((2-hydroxyethyl)thio)-, hydrochloride
- IUPAC
- 8-(2-hydroxyethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Names & synonyms
56223-60-0CAFFEINE, 8-((2-HYDROXYETHYL)THIO)-, HYDROCHLORIDERefChem:10806408-(beta-Hydroxyethylmercapto)caffeine hydrochloride
Database identifiers
- CAS
56223-60-0- PubChem CID
- 41791
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 474
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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