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88235-08-9 | 1-Hexen-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS No: 88235-08-9 Catalog No: AG008B6I MDL No:
Product Description
Catalog Number:
AG008B6I
Chemical Name:
1-Hexen-3-one, 1-(2-thioxo-3(2H)-benzoxazolyl)-
CAS Number:
88235-08-9
Molecular Formula:
C13H13NO2S
Molecular Weight:
247.3128
IUPAC Name:
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)hex-1-en-3-one
InChI:
InChI=1S/C13H13NO2S/c1-2-5-10(15)8-9-14-11-6-3-4-7-12(11)16-13(14)17/h3-4,6-9H,2,5H2,1H3
InChI Key:
RJUMNJGUMMFUPD-UHFFFAOYSA-N
SMILES:
CCCC(=O)C=Cn1c(=S)oc2c1cccc2
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.312g/mol
Monoisotopic Mass:
247.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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