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81342-07-6 | 3(2H)-Benzothiazoleacetic acid, 2-thioxo-, methyl ester
CAS No: 81342-07-6 Catalog No: AG008MJ1 MDL No:
Product Description
Catalog Number:
AG008MJ1
Chemical Name:
3(2H)-Benzothiazoleacetic acid, 2-thioxo-, methyl ester
CAS Number:
81342-07-6
Molecular Formula:
C10H9NO2S2
Molecular Weight:
239.3140
IUPAC Name:
methyl 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetate
InChI:
InChI=1S/C10H9NO2S2/c1-13-9(12)6-11-7-4-2-3-5-8(7)15-10(11)14/h2-5H,6H2,1H3
InChI Key:
BSQJTRSCAWUKFI-UHFFFAOYSA-N
SMILES:
COC(=O)Cn1c(=S)sc2c1cccc2
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.007g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.307g/mol
Monoisotopic Mass:
239.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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