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121942-09-4 | 5-Benzothiazoleacetic acid, 2,3-dihydro-2-thioxo-
CAS No: 121942-09-4 Catalog No: AG0016FY MDL No:
Product Description
Catalog Number:
AG0016FY
Chemical Name:
5-Benzothiazoleacetic acid, 2,3-dihydro-2-thioxo-
CAS Number:
121942-09-4
Molecular Formula:
C9H7NO2S2
Molecular Weight:
225.2874
IUPAC Name:
2-(2-sulfanylidene-3H-1,3-benzothiazol-5-yl)acetic acid
InChI:
InChI=1S/C9H7NO2S2/c11-8(12)4-5-1-2-7-6(3-5)10-9(13)14-7/h1-3H,4H2,(H,10,13)(H,11,12)
InChI Key:
XQQGHVZVIRGWFP-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc2c(c1)[nH]c(=S)s2
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.992g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
225.28g/mol
Monoisotopic Mass:
224.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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