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120570-58-3 | 2(3H)-Benzoxazolethione, 3-(1-oxo-2-butenyl)-
CAS No: 120570-58-3 Catalog No: AG007PUM MDL No:
Product Description
Catalog Number:
AG007PUM
Chemical Name:
2(3H)-Benzoxazolethione, 3-(1-oxo-2-butenyl)-
CAS Number:
120570-58-3
Molecular Formula:
C11H9NO2S
Molecular Weight:
219.2597
IUPAC Name:
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
InChI:
InChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)14-11(12)15/h2-7H,1H3
InChI Key:
HNBIOFIXWCZBKF-UHFFFAOYSA-N
SMILES:
CC=CC(=O)n1c(=S)oc2c1cccc2
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.035g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.258g/mol
Monoisotopic Mass:
219.035g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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