Basic information
- CAS
74039-56-8- Standard SMILES
CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C- InChIKey
BBNSRDNKKYPSNA-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2S
- Average molar mass
- 268.34 g/mol
- Monoisotopic mass
- 268.09939694
Names & identifiers
- Preferred name
- 8-(Butylthio)theobromine
- IUPAC
- 8-butylsulfanyl-3,7-dimethylpurine-2,6-dione
- English name
- 8-(Butylthio)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
- Molecular weight
- 0
Names & synonyms
8-(Butylthio)theobromineTheobromine, 8-(butylthio)-KF1TKJ8VHGNSC 81492UNII-KF1TKJ8VHGNSC-814921H-Purine-2,6-dione, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-DTXSID20224928RefChem:106848DTXCID501474191H-Purine-2,6-dione, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-(9CI)74039-56-8
Show more names
8-(Butylthio)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
NSC814928-(butylsulfanyl)-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dioneWLN: T56 BN DN FNVMVJ B1 CS4 F11H-Purine-2, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-
Database identifiers
- CAS
74039-56-8- PubChem CID
- 96607
- DTXSID
DTXSID20224928- UNII
- KF1TKJ8VHG
- Nikkaji
- J130.154C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- FDA UNII
- 1 TKJ8VHG · KF1TKJ8VHG
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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