Basic information
- CAS
6287-54-3- Standard SMILES
CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
BWSVUTTVMCSWHS-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2S
- Average molar mass
- 240.28 g/mol
- Monoisotopic mass
- 240.06809681
Names & identifiers
- Preferred name
- 8-Methylthiocaffeine
- IUPAC
- 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione
Names & synonyms
8-Methylthiocaffeine6287-54-3UNII-16OKE808X616OKE808X6NSC 8807NSC-8807METHYLTHIOCAFFEINE, 8-DTXSID50212035RefChem:107279DTXCID50134526Caffeine, 8-(methylthio)-8-(METHYLTHIO)CAFFEINE
Show more names
1,3,7-trimethyl-8-(methylsulfanyl)-3,7-dihydro-1H-purine-2,6-dioneF0907-66851,3,7-trimethyl-8-methylsulfanylpurine-2,6-dioneNSC8807CBMicro_014096Cambridge id 5216009CHEMBL4098211SCHEMBL21602599
Database identifiers
- CAS
6287-54-3- PubChem CID
- 94929
- DTXSID
DTXSID50212035- ChEMBL
CHEMBL4098211- UNII
- 16OKE808X6
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 337
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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