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89660-94-6 | 3(2H)-Isoxazolone, 4-chloro-5-[[(1-methylethyl)thio]methyl]-
CAS No: 89660-94-6 Catalog No: AG0044W2 MDL No:
Product Description
Catalog Number:
AG0044W2
Chemical Name:
3(2H)-Isoxazolone, 4-chloro-5-[[(1-methylethyl)thio]methyl]-
CAS Number:
89660-94-6
Molecular Formula:
C7H10ClNO2S
Molecular Weight:
207.6778
IUPAC Name:
4-chloro-5-(propan-2-ylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C7H10ClNO2S/c1-4(2)12-3-5-6(8)7(10)9-11-5/h4H,3H2,1-2H3,(H,9,10)
InChI Key:
HLPFILHIVDOJTB-UHFFFAOYSA-N
SMILES:
CC(SCc1o[nH]c(=O)c1Cl)C
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.012g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
207.672g/mol
Monoisotopic Mass:
207.012g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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