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86971-28-0 | Benzoxazole, 2-[(3-pyridinylmethyl)thio]-
CAS No: 86971-28-0 Catalog No: AG004KTP MDL No:
Product Description
Catalog Number:
AG004KTP
Chemical Name:
Benzoxazole, 2-[(3-pyridinylmethyl)thio]-
CAS Number:
86971-28-0
Molecular Formula:
C13H10N2OS
Molecular Weight:
242.2963
IUPAC Name:
2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
InChI:
InChI=1S/C13H10N2OS/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10/h1-8H,9H2
InChI Key:
GMMGYYIWQAFHJT-UHFFFAOYSA-N
SMILES:
c1ccc(cn1)CSc1nc2c(o1)cccc2
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.296g/mol
Monoisotopic Mass:
242.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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