Basic information
- CAS
59549-36-9- Standard SMILES
CSc1cc(-c2cncnc2SC)ncn1- InChIKey
PVFJGJNAGNLMBK-UHFFFAOYSA-N- Molecular formula
- C10H10N4S2
- Average molar mass
- 250.3 g/mol
- Monoisotopic mass
- 250.03468868
Names & identifiers
- Preferred name
- 4,5'-Bipyrimidine, 4',6-bis(methylthio)-
- IUPAC
- 4-methylsulfanyl-5-(6-methylsulfanylpyrimidin-4-yl)pyrimidine
- English name
- 4',6-Bis(methylthio)-4,5'-bipyrimidine
- Molecular formula
- C10H10N4S2
- Molecular weight
- 250.34
Names & synonyms
4,5'-Bipyrimidine, 4',6-bis(methylthio)-59549-36-9DTXSID30346943RefChem:285083DTXCID90298015PVFJGJNAGNLMBK-UHFFFAOYSA-N4',6-bis(methylsulfanyl)-4,5'-bipyrimidine4',6-Bis(methylthio)-4,5'-bipyrimidine
Database identifiers
- CAS
59549-36-9- PubChem CID
- 616622
- DTXSID
DTXSID30346943- Nikkaji
- J131.937J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 129 · 129-130 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
- Boiling point
- 460 · 460.0±45.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 0.02 · 0.02±0.16(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…