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180590-18-5 | 1,2-Benzenedicarbonitrile, 4-[[2-(dimethylamino)ethyl]thio]-
CAS No: 180590-18-5 Catalog No: AG002253 MDL No:
Product Description
Catalog Number:
AG002253
Chemical Name:
1,2-Benzenedicarbonitrile, 4-[[2-(dimethylamino)ethyl]thio]-
CAS Number:
180590-18-5
Molecular Formula:
C12H13N3S
Molecular Weight:
231.3167
IUPAC Name:
4-[2-(dimethylamino)ethylsulfanyl]benzene-1,2-dicarbonitrile
InChI:
InChI=1S/C12H13N3S/c1-15(2)5-6-16-12-4-3-10(8-13)11(7-12)9-14/h3-4,7H,5-6H2,1-2H3
InChI Key:
ABIMEAAJCASWHK-UHFFFAOYSA-N
SMILES:
N#Cc1cc(SCCN(C)C)ccc1C#N
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.083g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.317g/mol
Monoisotopic Mass:
231.083g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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