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116248-36-3 | Acetonitrile, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-
CAS No: 116248-36-3 Catalog No: AG000C13 MDL No:
Product Description
Catalog Number:
AG000C13
Chemical Name:
Acetonitrile, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-
CAS Number:
116248-36-3
Molecular Formula:
C8H9N3S
Molecular Weight:
179.2422
IUPAC Name:
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetonitrile
InChI:
InChI=1S/C8H9N3S/c1-6-5-7(2)11-8(10-6)12-4-3-9/h5H,4H2,1-2H3
InChI Key:
CENXWKRLKCMQQN-UHFFFAOYSA-N
SMILES:
N#CCSc1nc(C)cc(n1)C
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.052g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.241g/mol
Monoisotopic Mass:
179.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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