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820961-91-9 | Benzoxazole, 2-[(1-methyl-1-phenylethyl)thio]-
CAS No: 820961-91-9 Catalog No: AG004X1Z MDL No:
Product Description
Catalog Number:
AG004X1Z
Chemical Name:
Benzoxazole, 2-[(1-methyl-1-phenylethyl)thio]-
CAS Number:
820961-91-9
Molecular Formula:
C16H15NOS
Molecular Weight:
269.3614
IUPAC Name:
2-(2-phenylpropan-2-ylsulfanyl)-1,3-benzoxazole
InChI:
InChI=1S/C16H15NOS/c1-16(2,12-8-4-3-5-9-12)19-15-17-13-10-6-7-11-14(13)18-15/h3-11H,1-2H3
InChI Key:
PNKYQYCWACIFGF-UHFFFAOYSA-N
SMILES:
CC(c1ccccc1)(Sc1nc2c(o1)cccc2)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.087g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.362g/mol
Monoisotopic Mass:
269.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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