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89660-66-2 | 3(2H)-Isoxazolone, 5-[(butylthio)methyl]-
CAS No: 89660-66-2 Catalog No: AG0044XU MDL No:
Product Description
Catalog Number:
AG0044XU
Chemical Name:
3(2H)-Isoxazolone, 5-[(butylthio)methyl]-
CAS Number:
89660-66-2
Molecular Formula:
C8H13NO2S
Molecular Weight:
187.2593
IUPAC Name:
5-(butylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C8H13NO2S/c1-2-3-4-12-6-7-5-8(10)9-11-7/h5H,2-4,6H2,1H3,(H,9,10)
InChI Key:
DMQWCDXMUFEANE-UHFFFAOYSA-N
SMILES:
CCCCSCc1cc(=O)[nH]o1
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.067g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
187.257g/mol
Monoisotopic Mass:
187.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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