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139483-31-1 | Acetonitrile, 2,2'-[[4-(dimethylamino)-1,2-phenylene]bis(thio)]bis- (9CI)
CAS No: 139483-31-1 Catalog No: AG001B4C MDL No:
Product Description
Catalog Number:
AG001B4C
Chemical Name:
Acetonitrile, 2,2'-[[4-(dimethylamino)-1,2-phenylene]bis(thio)]bis- (9CI)
CAS Number:
139483-31-1
Molecular Formula:
C12H13N3S2
Molecular Weight:
263.3817
IUPAC Name:
2-[2-(cyanomethylsulfanyl)-4-(dimethylamino)phenyl]sulfanylacetonitrile
InChI:
InChI=1S/C12H13N3S2/c1-15(2)10-3-4-11(16-7-5-13)12(9-10)17-8-6-14/h3-4,9H,7-8H2,1-2H3
InChI Key:
AQUJDSXMJKXIQT-UHFFFAOYSA-N
SMILES:
N#CCSc1cc(ccc1SCC#N)N(C)C
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.055g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.377g/mol
Monoisotopic Mass:
263.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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