Basic information
- CAS
175137-63-0- Standard SMILES
Cn1ccnc1S(=O)(=O)CC#N- InChIKey
OYILDXVDUGFESJ-UHFFFAOYSA-N- Molecular formula
- C6H7N3O2S
- Average molar mass
- 185.21 g/mol
- Monoisotopic mass
- 185.02589765
Names & identifiers
- Preferred name
- (1-Methyl-1H-imidazole-2-sulfonyl)acetonitrile
- IUPAC
- 2-(1-methylimidazol-2-yl)sulfonylacetonitrile
- English name
- (1-Methylimidazol-2-yl)sulfonylacetonitrile
- Molecular formula
- C6H7N3O2S
- Molecular weight
- 185.2
Names & synonyms
175137-63-02-(1-methylimidazol-2-yl)sulfonylacetonitrile(1-Methyl-1H-imidazole-2-sulfonyl)acetonitrileOprea1_439627SCHEMBL4070543DTXSID90409543OYILDXVDUGFESJ-UHFFFAOYSA-NAKOS0062839261-Methyl-1H-imidazole-2-sulfonylacetonitrile(1-Methylimidazol-2-yl)sulfonylacetonitrile2-[(1-methyl-1H-imidazol-2-yl)sulfonyl]acetonitrileAcetonitrile, 2-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-
Database identifiers
- CAS
175137-63-0- PubChem CID
- 5201440
- DTXSID
DTXSID90409543
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 84.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 418.3 · 418.3±47.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 0.75 · 0.75±0.25(Predicted)
Chemistry & industry
Suppliers2 total
赛纳斯特化学（欢迎点击联系）021-60343070
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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