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52188-12-2 | (1,1,3-TRIOXO-1,3-DIHYDRO-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)-ACETONITRILE
CAS No: 52188-12-2 Catalog No: AG00DCT5 MDL No:MFCD00117404
Product Description
Catalog Number:
AG00DCT5
Chemical Name:
(1,1,3-TRIOXO-1,3-DIHYDRO-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)-ACETONITRILE
CAS Number:
52188-12-2
Molecular Formula:
C9H6N2O3S
Molecular Weight:
222.2205
MDL Number:
MFCD00117404
IUPAC Name:
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile
InChI:
InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2
InChI Key:
XOOUGZKBOROESV-UHFFFAOYSA-N
SMILES:
N#CCN1C(=O)c2c(S1(=O)=O)cccc2
NSC Number:
45113
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.01g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.218g/mol
Monoisotopic Mass:
222.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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