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83797-80-2 | 1,3,4-Oxadiazole-2(3H)-thione, 5-[(3,5-dimethylphenoxy)methyl]-
CAS No: 83797-80-2 Catalog No: AG005597 MDL No:
Product Description
Catalog Number:
AG005597
Chemical Name:
1,3,4-Oxadiazole-2(3H)-thione, 5-[(3,5-dimethylphenoxy)methyl]-
CAS Number:
83797-80-2
Molecular Formula:
C11H12N2O2S
Molecular Weight:
236.2902
IUPAC Name:
5-[(3,5-dimethylphenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
InChI:
InChI=1S/C11H12N2O2S/c1-7-3-8(2)5-9(4-7)14-6-10-12-13-11(16)15-10/h3-5H,6H2,1-2H3,(H,13,16)
InChI Key:
CBKNEZFXVCTZCM-UHFFFAOYSA-N
SMILES:
Cc1cc(OCc2n[nH]c(=S)o2)cc(c1)C
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.062g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.289g/mol
Monoisotopic Mass:
236.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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