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80357-08-0 | 2-((1,1-Dioxidobenzo[d]isothiazol-3-yl)thio)acetonitrile
CAS No: 80357-08-0 Catalog No: AG005MAZ MDL No:
Product Description
Catalog Number:
AG005MAZ
Chemical Name:
2-((1,1-Dioxidobenzo[d]isothiazol-3-yl)thio)acetonitrile
CAS Number:
80357-08-0
Molecular Formula:
C9H6N2O2S2
Molecular Weight:
238.2861
IUPAC Name:
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]acetonitrile
InChI:
InChI=1S/C9H6N2O2S2/c10-5-6-14-9-7-3-1-2-4-8(7)15(12,13)11-9/h1-4H,6H2
InChI Key:
MHASPMMPFSXRFD-UHFFFAOYSA-N
SMILES:
N#CCSC1=NS(=O)(=O)c2c1cccc2
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.987g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.279g/mol
Monoisotopic Mass:
237.987g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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