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820961-82-8 | Benzothiazole, 2-[(3-phenylpropyl)thio]-
CAS No: 820961-82-8 Catalog No: AG008K36 MDL No:
Product Description
Catalog Number:
AG008K36
Chemical Name:
Benzothiazole, 2-[(3-phenylpropyl)thio]-
CAS Number:
820961-82-8
Molecular Formula:
C16H15NS2
Molecular Weight:
285.4270
IUPAC Name:
2-(3-phenylpropylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C16H15NS2/c1-2-7-13(8-3-1)9-6-12-18-16-17-14-10-4-5-11-15(14)19-16/h1-5,7-8,10-11H,6,9,12H2
InChI Key:
FOFBXOWIGVYGHV-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)CCCSc1nc2c(s1)cccc2
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.065g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.423g/mol
Monoisotopic Mass:
285.065g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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