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89648-83-9 | Benzothiazole, 2-[(1-ethyl-2-methylpropyl)thio]-
CAS No: 89648-83-9 Catalog No: AG003VH0 MDL No:
Product Description
Catalog Number:
AG003VH0
Chemical Name:
Benzothiazole, 2-[(1-ethyl-2-methylpropyl)thio]-
CAS Number:
89648-83-9
Molecular Formula:
C13H17NS2
Molecular Weight:
251.4108
IUPAC Name:
2-(2-methylpentan-3-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C13H17NS2/c1-4-11(9(2)3)15-13-14-10-7-5-6-8-12(10)16-13/h5-9,11H,4H2,1-3H3
InChI Key:
XUNCVTRPMABWBV-UHFFFAOYSA-N
SMILES:
CCC(C(C)C)Sc1nc2c(s1)cccc2
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.406g/mol
Monoisotopic Mass:
251.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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