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89648-99-7 | Benzothiazole, 2-[(1,2,6-trimethyl-2,5-heptadienyl)thio]-
CAS No: 89648-99-7 Catalog No: AG003VQW MDL No:
Product Description
Catalog Number:
AG003VQW
Chemical Name:
Benzothiazole, 2-[(1,2,6-trimethyl-2,5-heptadienyl)thio]-
CAS Number:
89648-99-7
Molecular Formula:
C17H21NS2
Molecular Weight:
303.4853
IUPAC Name:
2-(3,7-dimethylocta-3,6-dien-2-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C17H21NS2/c1-12(2)8-7-9-13(3)14(4)19-17-18-15-10-5-6-11-16(15)20-17/h5-6,8-11,14H,7H2,1-4H3
InChI Key:
SZXOMFGLSLUXRQ-UHFFFAOYSA-N
SMILES:
CC(=CCC=C(C(Sc1nc2c(s1)cccc2)C)C)C
Properties
Complexity:
371
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:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
6.6
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