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88594-58-5 | Benzoxazole, 6-methyl-2-[(3-pyridinylmethyl)thio]-
CAS No: 88594-58-5 Catalog No: AG008BB1 MDL No:
Product Description
Catalog Number:
AG008BB1
Chemical Name:
Benzoxazole, 6-methyl-2-[(3-pyridinylmethyl)thio]-
CAS Number:
88594-58-5
Molecular Formula:
C14H12N2OS
Molecular Weight:
256.3229
IUPAC Name:
6-methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
InChI:
InChI=1S/C14H12N2OS/c1-10-4-5-12-13(7-10)17-14(16-12)18-9-11-3-2-6-15-8-11/h2-8H,9H2,1H3
InChI Key:
PDPRIHNLFGZDMC-UHFFFAOYSA-N
SMILES:
Cc1ccc2c(c1)oc(n2)SCc1cccnc1
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.323g/mol
Monoisotopic Mass:
256.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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