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89648-82-8 | Benzothiazole, 2-[(1-ethyl-2-methyl-2-propenyl)thio]-
CAS No: 89648-82-8 Catalog No: AG003VR0 MDL No:
Product Description
Catalog Number:
AG003VR0
Chemical Name:
Benzothiazole, 2-[(1-ethyl-2-methyl-2-propenyl)thio]-
CAS Number:
89648-82-8
Molecular Formula:
C13H15NS2
Molecular Weight:
249.3949
IUPAC Name:
2-(2-methylpent-1-en-3-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C13H15NS2/c1-4-11(9(2)3)15-13-14-10-7-5-6-8-12(10)16-13/h5-8,11H,2,4H2,1,3H3
InChI Key:
ZSWDUDHIBFFIQT-UHFFFAOYSA-N
SMILES:
CCC(C(=C)C)Sc1nc2c(s1)cccc2
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.065g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.39g/mol
Monoisotopic Mass:
249.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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