3-Bromo-4-(methylsulfanyl)benzonitrile - CAS 1379371-43-3
Catalog: |
BB071318 |
Product Name: |
3-Bromo-4-(methylsulfanyl)benzonitrile |
CAS: |
1379371-43-3 |
Synonyms: |
3-Bromo-4-(Methylthio)benzonitrile; 3-bromo-4-methylsulfanylbenzonitrile; 3-BROMO-4-(METHYLSULFANYL)BENZONITRILE |
IUPAC Name: | 3-bromo-4-methylsulfanylbenzonitrile |
Description: | 3-Bromo-4-(methylsulfanyl)benzonitrile |
Molecular Weight: | 228.1 |
Molecular Formula: | C8H6BrNS |
Canonical SMILES: | CSC1=C(C=C(C=C1)C#N)Br |
InChI: | InChI=1S/C8H6BrNS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3 |
InChI Key: | MESFBLVQIHUKOI-UHFFFAOYSA-N |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.94043 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.94043 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 49.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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