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820961-92-0 | Benzothiazole, 2-[(1,1-dimethyl-3-phenylpropyl)thio]-
CAS No: 820961-92-0 Catalog No: AG0052K1 MDL No:
Product Description
Catalog Number:
AG0052K1
Chemical Name:
Benzothiazole, 2-[(1,1-dimethyl-3-phenylpropyl)thio]-
CAS Number:
820961-92-0
Molecular Formula:
C18H19NS2
Molecular Weight:
313.4802
IUPAC Name:
2-(2-methyl-4-phenylbutan-2-yl)sulfanyl-1,3-benzothiazole
InChI:
InChI=1S/C18H19NS2/c1-18(2,13-12-14-8-4-3-5-9-14)21-17-19-15-10-6-7-11-16(15)20-17/h3-11H,12-13H2,1-2H3
InChI Key:
XLRPHGFWNFJASC-UHFFFAOYSA-N
SMILES:
CC(Sc1nc2c(s1)cccc2)(CCc1ccccc1)C
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.096g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.477g/mol
Monoisotopic Mass:
313.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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