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39667-73-7 | 2-Propenoic acid, 2-methyl-, 2-(2-benzothiazolylthio)ethyl ester
CAS No: 39667-73-7 Catalog No: AG00782E MDL No:
Product Description
Catalog Number:
AG00782E
Chemical Name:
2-Propenoic acid, 2-methyl-, 2-(2-benzothiazolylthio)ethyl ester
CAS Number:
39667-73-7
Molecular Formula:
C13H13NO2S2
Molecular Weight:
279.3778
IUPAC Name:
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylprop-2-enoate
InChI:
InChI=1S/C13H13NO2S2/c1-9(2)12(15)16-7-8-17-13-14-10-5-3-4-6-11(10)18-13/h3-6H,1,7-8H2,2H3
InChI Key:
KMBDLKRNKWBVAK-UHFFFAOYSA-N
SMILES:
CC(=C)C(=O)OCCSc1nc2c(s1)cccc2
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.039g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.372g/mol
Monoisotopic Mass:
279.039g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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