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88235-10-3 | 1-Penten-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS No: 88235-10-3 Catalog No: AG004B41 MDL No:
Product Description
Catalog Number:
AG004B41
Chemical Name:
1-Penten-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS Number:
88235-10-3
Molecular Formula:
C12H11NO2S
Molecular Weight:
233.2862
IUPAC Name:
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)pent-1-en-3-one
InChI:
InChI=1S/C12H11NO2S/c1-2-9(14)7-8-13-10-5-3-4-6-11(10)15-12(13)16/h3-8H,2H2,1H3
InChI Key:
NATSNEKRJAQXIV-UHFFFAOYSA-N
SMILES:
CCC(=O)C=Cn1c(=S)oc2c1cccc2
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.285g/mol
Monoisotopic Mass:
233.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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