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89648-91-9 | Benzothiazole, 2-[[3-methyl-1-(2-methyl-1-propenyl)-3-pentenyl]dithio]-
CAS No: 89648-91-9 Catalog No: AG003VQY MDL No:
Product Description
Catalog Number:
AG003VQY
Chemical Name:
Benzothiazole, 2-[[3-methyl-1-(2-methyl-1-propenyl)-3-pentenyl]dithio]-
CAS Number:
89648-91-9
Molecular Formula:
C17H21NS3
Molecular Weight:
335.5503
IUPAC Name:
2-(2,6-dimethylocta-2,6-dien-4-yldisulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C17H21NS3/c1-5-13(4)11-14(10-12(2)3)20-21-17-18-15-8-6-7-9-16(15)19-17/h5-10,14H,11H2,1-4H3
InChI Key:
PVSCDWSDEKAQRP-UHFFFAOYSA-N
SMILES:
CC=C(CC(C=C(C)C)SSc1nc2c(s1)cccc2)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.084g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.542g/mol
Monoisotopic Mass:
335.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
6.8
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