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88716-90-9 | 2-Propenoic acid, 3-(2-benzoxazolylthio)-2-cyano-, methyl ester
CAS No: 88716-90-9 Catalog No: AG0045D0 MDL No:
Product Description
Catalog Number:
AG0045D0
Chemical Name:
2-Propenoic acid, 3-(2-benzoxazolylthio)-2-cyano-, methyl ester
CAS Number:
88716-90-9
Molecular Formula:
C12H8N2O3S
Molecular Weight:
260.2685
IUPAC Name:
methyl 3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyanoprop-2-enoate
InChI:
InChI=1S/C12H8N2O3S/c1-16-11(15)8(6-13)7-18-12-14-9-4-2-3-5-10(9)17-12/h2-5,7H,1H3
InChI Key:
OYZPREFGCXILKJ-UHFFFAOYSA-N
SMILES:
N#CC(=CSc1nc2c(o1)cccc2)C(=O)OC
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.026g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.267g/mol
Monoisotopic Mass:
260.026g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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