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820961-96-4 | Benzothiazole, 2-[[(1R)-1-methyl-1-phenylpropyl]thio]-
CAS No: 820961-96-4 Catalog No: AG005C5G MDL No:
Product Description
Catalog Number:
AG005C5G
Chemical Name:
Benzothiazole, 2-[[(1R)-1-methyl-1-phenylpropyl]thio]-
CAS Number:
820961-96-4
Molecular Formula:
C17H17NS2
Molecular Weight:
299.4536
IUPAC Name:
2-[(2R)-2-phenylbutan-2-yl]sulfanyl-1,3-benzothiazole
InChI:
InChI=1S/C17H17NS2/c1-3-17(2,13-9-5-4-6-10-13)20-16-18-14-11-7-8-12-15(14)19-16/h4-12H,3H2,1-2H3/t17-/m1/s1
InChI Key:
OMLRAYHFMSUFMB-QGZVFWFLSA-N
SMILES:
CC[C@](c1ccccc1)(Sc1nc2c(s1)cccc2)C
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
299.08g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.45g/mol
Monoisotopic Mass:
299.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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