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10313-98-1 | 1,2-Benzisothiazole-2(3H)-butanenitrile,3-oxo-, 1,1-dioxide
CAS No: 10313-98-1 Catalog No: AG007HZK MDL No:
Product Description
Catalog Number:
AG007HZK
Chemical Name:
1,2-Benzisothiazole-2(3H)-butanenitrile,3-oxo-, 1,1-dioxide
CAS Number:
10313-98-1
Molecular Formula:
C11H10N2O3S
Molecular Weight:
250.2737
IUPAC Name:
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile
InChI:
InChI=1S/C11H10N2O3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-2,5-6H,3-4,8H2
InChI Key:
NANSEMNYDSVDBY-UHFFFAOYSA-N
SMILES:
N#CCCCN1C(=O)c2c(S1(=O)=O)cccc2
NSC Number:
45115
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.272g/mol
Monoisotopic Mass:
250.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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