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89648-81-7 | Benzothiazole, 2-[(1,1-dimethylbutyl)thio]-
CAS No: 89648-81-7 Catalog No: AG003VR1 MDL No:
Product Description
Catalog Number:
AG003VR1
Chemical Name:
Benzothiazole, 2-[(1,1-dimethylbutyl)thio]-
CAS Number:
89648-81-7
Molecular Formula:
C13H17NS2
Molecular Weight:
251.4108
IUPAC Name:
2-(2-methylpentan-2-ylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C13H17NS2/c1-4-9-13(2,3)16-12-14-10-7-5-6-8-11(10)15-12/h5-8H,4,9H2,1-3H3
InChI Key:
OPOOOEOJPNBFCT-UHFFFAOYSA-N
SMILES:
CCCC(Sc1nc2c(s1)cccc2)(C)C
Properties
Complexity:
230
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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