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188302-13-8 | Benzothiazole, 2-(4-heptylphenyl)-6-(hexylthio)-
CAS No: 188302-13-8 Catalog No: AG002GTB MDL No:
Product Description
Catalog Number:
AG002GTB
Chemical Name:
Benzothiazole, 2-(4-heptylphenyl)-6-(hexylthio)-
CAS Number:
188302-13-8
Molecular Formula:
C26H35NS2
Molecular Weight:
425.6928
IUPAC Name:
2-(4-heptylphenyl)-6-hexylsulfanyl-1,3-benzothiazole
InChI:
InChI=1S/C26H35NS2/c1-3-5-7-9-10-12-21-13-15-22(16-14-21)26-27-24-18-17-23(20-25(24)29-26)28-19-11-8-6-4-2/h13-18,20H,3-12,19H2,1-2H3
InChI Key:
KTNXXCJPDNDTEP-UHFFFAOYSA-N
SMILES:
CCCCCCCc1ccc(cc1)c1sc2c(n1)ccc(c2)SCCCCCC
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.221g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.693g/mol
Monoisotopic Mass:
425.221g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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