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89660-68-4 | 3(2H)-Isoxazolone, 5-[(pentylthio)methyl]-
CAS No: 89660-68-4 Catalog No: AG0044X3 MDL No:
Product Description
Catalog Number:
AG0044X3
Chemical Name:
3(2H)-Isoxazolone, 5-[(pentylthio)methyl]-
CAS Number:
89660-68-4
Molecular Formula:
C9H15NO2S
Molecular Weight:
201.2859
IUPAC Name:
5-(pentylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C9H15NO2S/c1-2-3-4-5-13-7-8-6-9(11)10-12-8/h6H,2-5,7H2,1H3,(H,10,11)
InChI Key:
SANNTZPLVGYBHW-UHFFFAOYSA-N
SMILES:
CCCCCSCc1o[nH]c(=O)c1
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.082g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.284g/mol
Monoisotopic Mass:
201.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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