Acetonitrile, [(4,6-dimethyl-2-pyrimidinyl)thio]-
Basic information
- CAS
116248-36-3- Standard SMILES
Cc1cc(C)nc(SCC#N)n1- InChIKey
CENXWKRLKCMQQN-UHFFFAOYSA-N- Molecular formula
- C8H9N3S
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.05171847
Names & identifiers
- Preferred name
- Acetonitrile, [(4,6-dimethyl-2-pyrimidinyl)thio]-
- IUPAC
- 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetonitrile
Names & synonyms
116248-36-32-((4,6-Dimethylpyrimidin-2-yl)thio)acetonitrileAcetonitrile, [(4,6-dimethyl-2-pyrimidinyl)thio]-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetonitrile2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetonitrileDTXSID50394224STK662357AKOS0022293544,6-dimethyl-2-cyanomethylthiopyrimidineST501020142-(4,6-dimethylpyrimidin-2-ylthio)ethanenitrile
Database identifiers
- CAS
116248-36-3- PubChem CID
- 3613670
- DTXSID
DTXSID50394224
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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