Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
Basic information
- CAS
24851-37-4- Standard SMILES
Cn1c(=O)c2c(nc(SCC[NH+](C)C)n2C)n(C)c1=O.[Cl-]- InChIKey
WBLULWILRWOFRZ-UHFFFAOYSA-N- Molecular formula
- C12H20ClN5O2S
- Average molar mass
- 333.84 g/mol
- Monoisotopic mass
- 333.1026238
Names & identifiers
- Preferred name
- Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
- IUPAC
- dimethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium chloride
Names & synonyms
8-((2-(Dimethylamino)ethyl)thio)caffeine hydrochlorideCAFFEINE, 8-((2-(DIMETHYLAMINO)ETHYL)THIO)-, HYDROCHLORIDE24851-37-4RefChem:331561
Database identifiers
- CAS
24851-37-4- PubChem CID
- 32713
Properties
Computed structural properties
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 405
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Compound notes
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