8-(Octylthio)theobromine
Basic information
- CAS
74039-57-9- Standard SMILES
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C- InChIKey
SAPOKSCJFHTFLH-UHFFFAOYSA-N- Molecular formula
- C15H24N4O2S
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.16199719
Names & identifiers
- Preferred name
- 8-(Octylthio)theobromine
- IUPAC
- 3,7-dimethyl-8-octylsulfanylpurine-2,6-dione
- English name
- 3,7-Dimethyl-8-(octylthio)-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
8-(Octylthio)theobromineTheobromine, 8-(octylthio)-3,7-dimethyl-8-octylsulfanylpurine-2,6-dioneNSC 81498NJ13HSK519NSC-814981H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(octylthio)-UNII-NJ13HSK519DTXSID80224929RefChem:106866DTXCID601474201H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(octylthio)-(9CI)
Show more names
3,7-Dimethyl-8-(octylthio)-1H-purine-2,6(3H,7H)-dione
74039-57-9NSC814983,7-dimethyl-8-(octylsulfanyl)-3,7-dihydro-1h-purine-2,6-dioneWLN: T56 BN DN FNVMVJ B1 CS8 F11H-Purine-2, 3,7-dihydro-3,7-dimethyl-8-(octylthio)-
Database identifiers
- CAS
74039-57-9- PubChem CID
- 96608
- DTXSID
DTXSID80224929- UNII
- NJ13HSK519
- Nikkaji
- J130.159D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- FDA UNII
- 13 HSK519 · NJ13HSK519
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Related reactions
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Compound notes
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