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14217-70-0 | 3-Isothiazoleacetonitrile
CAS No: 14217-70-0 Catalog No: AG001HWF MDL No:
Product Description
Catalog Number:
AG001HWF
Chemical Name:
3-Isothiazoleacetonitrile
CAS Number:
14217-70-0
Molecular Formula:
C5H4N2S
Molecular Weight:
124.1637
IUPAC Name:
2-(1,2-thiazol-3-yl)acetonitrile
InChI:
InChI=1S/C5H4N2S/c6-3-1-5-2-4-8-7-5/h2,4H,1H2
InChI Key:
ARPXWCKJHHFNNU-UHFFFAOYSA-N
SMILES:
C(c1ccsn1)C#N
Properties
Complexity:
115
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
124.01g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
124.161g/mol
Monoisotopic Mass:
124.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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