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89660-69-5 | 3(2H)-Isoxazolone, 5-[(octylthio)methyl]-
CAS No: 89660-69-5 Catalog No: AG0044X2 MDL No:
Product Description
Catalog Number:
AG0044X2
Chemical Name:
3(2H)-Isoxazolone, 5-[(octylthio)methyl]-
CAS Number:
89660-69-5
Molecular Formula:
C12H21NO2S
Molecular Weight:
243.3656
IUPAC Name:
5-(octylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-8-16-10-11-9-12(14)13-15-11/h9H,2-8,10H2,1H3,(H,13,14)
InChI Key:
APCZBCGQGWLJIP-UHFFFAOYSA-N
SMILES:
CCCCCCCCSCc1o[nH]c(=O)c1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.129g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.365g/mol
Monoisotopic Mass:
243.129g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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