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89648-97-5 | Benzothiazole, 2-[(1,1,5-trimethyl-2,5-heptadienyl)thio]-
CAS No: 89648-97-5 Catalog No: AG003VJJ MDL No:
Product Description
Catalog Number:
AG003VJJ
Chemical Name:
Benzothiazole, 2-[(1,1,5-trimethyl-2,5-heptadienyl)thio]-
CAS Number:
89648-97-5
Molecular Formula:
C17H21NS2
Molecular Weight:
303.4853
IUPAC Name:
2-(2,6-dimethylocta-3,6-dien-2-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C17H21NS2/c1-5-13(2)9-8-12-17(3,4)20-16-18-14-10-6-7-11-15(14)19-16/h5-8,10-12H,9H2,1-4H3
InChI Key:
PJHKZCJBMXQIAU-UHFFFAOYSA-N
SMILES:
CC=C(CC=CC(Sc1nc2c(s1)cccc2)(C)C)C
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.112g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.482g/mol
Monoisotopic Mass:
303.112g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.1
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