8-(Ethylthio)-2-thiotheophylline
Basic information
- CAS
4989-72-4- Standard SMILES
CCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
FJJMWVUYANHDBE-UHFFFAOYSA-N- Molecular formula
- C9H12N4OS2
- Average molar mass
- 256.4 g/mol
- Monoisotopic mass
- 256.04525337
Names & identifiers
- Preferred name
- 8-(Ethylthio)-2-thiotheophylline
- IUPAC
- 8-ethylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Names & synonyms
Theophylline, 8-ethylthio-2-thio-8-(Ethylthio)-2-thiotheophylline4989-72-4182W3XS9RZNSC-95863DTXSID40198137RefChem:1074636DTXCID70120628Theophylline, (8-ethylthio)-2-thio-MLS0026953402-Thio-(8-ethylthio)theophylline2-Thio-8-ethylthiotheophylline
Show more names
NSC 95863BRN 1126190Uric acid, 1,3-dimethyl-8-ethylthio-2-thio-NSC95863Theophylline, 8-(ethylthio)-2-thio-NCIOpen2_006336UNII-182W3XS9RZCHEMBL1712266
Database identifiers
- CAS
4989-72-4- PubChem CID
- 96967
- DTXSID
DTXSID40198137- ChEMBL
CHEMBL1712266- UNII
- 182W3XS9RZ
- Nikkaji
- J17.377K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 325
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…