Basic information
- CAS
6493-25-0- Standard SMILES
Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C(SCCN)=N2.[Cl-]- InChIKey
XDSQTJVLFVIROK-UHFFFAOYSA-N- Molecular formula
- C10H16ClN5O2S
- Average molar mass
- 305.79 g/mol
- Monoisotopic mass
- 305.0713236
Names & identifiers
- Preferred name
- Caffeine, 8-((2-aminoethyl)thio)-, hydrochloride
- IUPAC
- 8-(2-aminoethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Names & synonyms
CAFFEINE, 8-((2-AMINOETHYL)THIO)-, HYDROCHLORIDE6493-25-0RefChem:10806391H-Purine-2,6-dione, 3,7-dihydro-8-((2-aminoethyl)thio)-1,3,7-trimethyl-, hydrochloride
Database identifiers
- CAS
6493-25-0- PubChem CID
- 22995
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 473
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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