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65412-57-9 | 1,2-Benzisothiazole-5-acetonitrile, 3-methoxy-
CAS No: 65412-57-9 Catalog No: AG006R5P MDL No:
Product Description
Catalog Number:
AG006R5P
Chemical Name:
1,2-Benzisothiazole-5-acetonitrile, 3-methoxy-
CAS Number:
65412-57-9
Molecular Formula:
C10H8N2OS
Molecular Weight:
204.2483
IUPAC Name:
2-(3-methoxy-1,2-benzothiazol-5-yl)acetonitrile
InChI:
InChI=1S/C10H8N2OS/c1-13-10-8-6-7(4-5-11)2-3-9(8)14-12-10/h2-3,6H,4H2,1H3
InChI Key:
SPNLAZDMHFNAAC-UHFFFAOYSA-N
SMILES:
COc1nsc2c1cc(CC#N)cc2
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.036g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.247g/mol
Monoisotopic Mass:
204.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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