Caffeine, 8-((2-(diethylamino)ethyl)thio)-, hydrochloride
Basic information
- CAS
24851-38-5- Standard SMILES
CC[NH+](CC)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C.[Cl-]- InChIKey
SGGGWDPUZQBKOH-UHFFFAOYSA-N- Molecular formula
- C14H24ClN5O2S
- Average molar mass
- 361.9 g/mol
- Monoisotopic mass
- 361.1339239
Names & identifiers
- Preferred name
- Caffeine, 8-((2-(diethylamino)ethyl)thio)-, hydrochloride
- IUPAC
- diethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium chloride
Names & synonyms
8-((2-(Diethylamino)ethyl)thio)caffeine hydrochloride24851-38-5CAFFEINE, 8-((2-(DIETHYLAMINO)ETHYL)THIO)-, HYDROCHLORIDERefChem:331560
Database identifiers
- CAS
24851-38-5- PubChem CID
- 32715
Properties
Computed structural properties
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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