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89661-11-0 | 3(2H)-Isoxazolone, 4-chloro-5-[(phenylthio)methyl]-
CAS No: 89661-11-0 Catalog No: AG0044WW MDL No:
Product Description
Catalog Number:
AG0044WW
Chemical Name:
3(2H)-Isoxazolone, 4-chloro-5-[(phenylthio)methyl]-
CAS Number:
89661-11-0
Molecular Formula:
C10H8ClNO2S
Molecular Weight:
241.6940
IUPAC Name:
4-chloro-5-(phenylsulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C10H8ClNO2S/c11-9-8(14-12-10(9)13)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChI Key:
WJSAPCFCYGUPNN-UHFFFAOYSA-N
SMILES:
O=c1[nH]oc(c1Cl)CSc1ccccc1
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.996g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.689g/mol
Monoisotopic Mass:
240.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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