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176107-19-0 | Benzonitrile, 4-methoxy-2-(methylthio)-
CAS No: 176107-19-0 Catalog No: AG0021G1 MDL No:
Product Description
Catalog Number:
AG0021G1
Chemical Name:
Benzonitrile, 4-methoxy-2-(methylthio)-
CAS Number:
176107-19-0
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
IUPAC Name:
4-methoxy-2-methylsulfanylbenzonitrile
InChI:
InChI=1S/C9H9NOS/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
InChI Key:
XPCFFIHCXUTXNF-UHFFFAOYSA-N
SMILES:
CSc1cc(OC)ccc1C#N
Properties
Complexity:
186
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:
2
Topological Polar Surface Area:
58.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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