3-(Methylsulfonyl)phenylacetonitrile - CAS 936482-57-4
Catalog: |
BB041004 |
Product Name: |
3-(Methylsulfonyl)phenylacetonitrile |
CAS: |
936482-57-4 |
Synonyms: |
2-(3-methylsulfonylphenyl)acetonitrile; 2-(3-methylsulfonylphenyl)acetonitrile |
IUPAC Name: | 2-(3-methylsulfonylphenyl)acetonitrile |
Description: | 3-(Methylsulfonyl)phenylacetonitrile (CAS# 936482-57-4) is a useful research chemical. |
Molecular Weight: | 195.24 |
Molecular Formula: | C9H9NO2S |
Canonical SMILES: | CS(=O)(=O)C1=CC=CC(=C1)CC#N |
InChI: | InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3 |
InChI Key: | IPVGUJXVEIJIDI-UHFFFAOYSA-N |
LogP: | 2.23698 |
Publication Number | Title | Priority Date |
EP-2530078-A1 | Thiazole derivative | 20100127 |
JP-WO2011093352-A1 | Thiazole derivative | 20100127 |
WO-2011093352-A1 | Thiazole derivative | 20100127 |
US-2012322800-A1 | Sepiapterin Reductase Inhibitors For The Treatment of Pain | 20091015 |
US-2016031812-A1 | Sepiapterin reductase inhibitors for the treatment of pain | 20091015 |
Complexity: | 306 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.0353997 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.0353997 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 66.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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