Basic information
- CAS
25837-26-7- Standard SMILES
CCCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
BVEBFAGNKHKOOC-UHFFFAOYSA-N- Molecular formula
- C18H30N4O2S
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.20894739
Names & identifiers
- Preferred name
- 8-(Decylthio)-caffeine
- IUPAC
- 8-decylsulfanyl-1,3,7-trimethylpurine-2,6-dione
- English name
- 8-(Decylthio)-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- Molecular formula
- C18H30N4O2S
- Molecular weight
- 366.52
Names & synonyms
8-(Decylthio)caffeineCAFFEINE, 8-(DECYLTHIO)-8-(Decylthio)-caffeineNSC 814898EI2N05P9WNSC-81489UNII-8EI2N05P9WDTXSID801804908-(DECYLTHIO)-3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE1H-PURINE-2,6-DIONE, 8-(DECYLTHIO)-3,7-DIHYDRO-1,3,7-TRIMETHYL-RefChem:199226DTXCID90102981
Show more names
25837-26-7NSC81489SCHEMBL3098630WLN: T56 BN DN FNVNVJ B1 CS10 F1 H18-(Decylsulfanyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
25837-26-7- PubChem CID
- 33183
- DTXSID
DTXSID80180490- UNII
- 8EI2N05P9W
- Nikkaji
- J42.944I
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- FDA UNII
- 8 EI2N05P9W · 8EI2N05P9W
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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