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121942-10-7 | Ethanone, 1-(2,3-dihydro-2-thioxo-5-benzothiazolyl)-
CAS No: 121942-10-7 Catalog No: AG0016FX MDL No:
Product Description
Catalog Number:
AG0016FX
Chemical Name:
Ethanone, 1-(2,3-dihydro-2-thioxo-5-benzothiazolyl)-
CAS Number:
121942-10-7
Molecular Formula:
C9H7NOS2
Molecular Weight:
209.2880
IUPAC Name:
1-(2-sulfanylidene-3H-1,3-benzothiazol-5-yl)ethanone
InChI:
InChI=1S/C9H7NOS2/c1-5(11)6-2-3-8-7(4-6)10-9(12)13-8/h2-4H,1H3,(H,10,12)
InChI Key:
IBSFHEGRYPCUIA-UHFFFAOYSA-N
SMILES:
CC(=O)c1ccc2c(c1)[nH]c(=S)s2
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.997g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
209.281g/mol
Monoisotopic Mass:
208.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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