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88235-06-7 | 1-Hepten-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS No: 88235-06-7 Catalog No: AG008B6K MDL No:
Product Description
Catalog Number:
AG008B6K
Chemical Name:
1-Hepten-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS Number:
88235-06-7
Molecular Formula:
C14H15NO2S
Molecular Weight:
261.3394
IUPAC Name:
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)hept-1-en-3-one
InChI:
InChI=1S/C14H15NO2S/c1-2-3-6-11(16)9-10-15-12-7-4-5-8-13(12)17-14(15)18/h4-5,7-10H,2-3,6H2,1H3
InChI Key:
BDJPDMXDZGTHEE-UHFFFAOYSA-N
SMILES:
CCCCC(=O)C=Cn1c(=S)oc2c1cccc2
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.082g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.339g/mol
Monoisotopic Mass:
261.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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