| CAS Number | 79506-64-2 |
| Catalog Number | AG01EXFG(AGN-PC-0NJXXL) |
| Chemical Name | 2-[(2-Methoxyphenyl)sulfanyl]acetonitrile |
| IUPAC Name | 2-(2-methoxyphenyl)sulfanylacetonitrile |
| InChI | InChI=1S/C9H9NOS/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,7H2,1H3 |
| InChI Key | BDGWTXDZJOXGAG-UHFFFAOYSA-N |
| MDL Number | MFCD14618022 |
| Molecular Formula | C9H9NOS |
| Molecular Weight | 179.2389 |
| SMILES | C(SC1C=CC=CC=1OC)C#N |
| Synonyms | 2-[(2-Methoxyphenyl)sulfanyl]acetonitrile,
79506-64-2,
(2-Methoxyphenylthio)acetonitrile,
SCHEMBL17041363,
ZINC39269892,
AKOS005216310,
2-[(2-Methoxyphenyl)thio]acetonitrile,
|
| Complexity | 175 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.237g/mol |
| Monoisotopic Mass | 179.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 58.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number