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89660-61-7 | 3(2H)-Isoxazolone, 5-(mercaptomethyl)-
CAS No: 89660-61-7 Catalog No: AG0044XV MDL No:
Product Description
Catalog Number:
AG0044XV
Chemical Name:
3(2H)-Isoxazolone, 5-(mercaptomethyl)-
CAS Number:
89660-61-7
Molecular Formula:
C4H5NO2S
Molecular Weight:
131.1530
IUPAC Name:
5-(sulfanylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C4H5NO2S/c6-4-1-3(2-8)7-5-4/h1,8H,2H2,(H,5,6)
InChI Key:
GICQSDULUVJRIU-UHFFFAOYSA-N
SMILES:
SCc1cc(=O)[nH]o1
Properties
Complexity:
143
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.004g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
131.149g/mol
Monoisotopic Mass:
131.004g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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