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498579-16-1 | 2(3H)-Benzoxazolethione, 5-(2-pyrimidinyl)-
CAS No: 498579-16-1 Catalog No: AG006XWM MDL No:
Product Description
Catalog Number:
AG006XWM
Chemical Name:
2(3H)-Benzoxazolethione, 5-(2-pyrimidinyl)-
CAS Number:
498579-16-1
Molecular Formula:
C11H7N3OS
Molecular Weight:
229.2578
IUPAC Name:
5-pyrimidin-2-yl-3H-1,3-benzoxazole-2-thione
InChI:
InChI=1S/C11H7N3OS/c16-11-14-8-6-7(2-3-9(8)15-11)10-12-4-1-5-13-10/h1-6H,(H,14,16)
InChI Key:
VPVPJHFGZJWFMU-UHFFFAOYSA-N
SMILES:
S=c1oc2c([nH]1)cc(cc2)c1ncccn1
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.031g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.257g/mol
Monoisotopic Mass:
229.031g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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