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820961-86-2 | Benzothiazole, 2-[(1-methyl-3-phenylpropyl)thio]-
CAS No: 820961-86-2 Catalog No: AG008K34 MDL No:
Product Description
Catalog Number:
AG008K34
Chemical Name:
Benzothiazole, 2-[(1-methyl-3-phenylpropyl)thio]-
CAS Number:
820961-86-2
Molecular Formula:
C17H17NS2
Molecular Weight:
299.4536
IUPAC Name:
2-(4-phenylbutan-2-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C17H17NS2/c1-13(11-12-14-7-3-2-4-8-14)19-17-18-15-9-5-6-10-16(15)20-17/h2-10,13H,11-12H2,1H3
InChI Key:
IPSINPVEATXCAA-UHFFFAOYSA-N
SMILES:
CC(Sc1nc2c(s1)cccc2)CCc1ccccc1
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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