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79455-62-2 | 2-Thiazoleacetonitrile,4-(1,1-dimethylethyl)-
CAS No: 79455-62-2 Catalog No: AG0058LJ MDL No:MFCD03011705
Product Description
Catalog Number:
AG0058LJ
Chemical Name:
2-Thiazoleacetonitrile,4-(1,1-dimethylethyl)-
CAS Number:
79455-62-2
Molecular Formula:
C9H12N2S
Molecular Weight:
180.2700
MDL Number:
MFCD03011705
IUPAC Name:
2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
InChI:
InChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3
InChI Key:
UQISVQVOVFZPGU-UHFFFAOYSA-N
SMILES:
N#CCc1scc(n1)C(C)(C)C
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.072g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.269g/mol
Monoisotopic Mass:
180.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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