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821781-97-9 | Benzothiazole, 6-(dodecylthio)-2-[4-[(10-iododecyl)oxy]phenyl]-
CAS No: 821781-97-9 Catalog No: AG005IT0 MDL No:
Product Description
Catalog Number:
AG005IT0
Chemical Name:
Benzothiazole, 6-(dodecylthio)-2-[4-[(10-iododecyl)oxy]phenyl]-
CAS Number:
821781-97-9
Molecular Formula:
C35H52INOS2
Molecular Weight:
693.8280
IUPAC Name:
6-dodecylsulfanyl-2-[4-(10-iododecoxy)phenyl]-1,3-benzothiazole
InChI:
InChI=1S/C35H52INOS2/c1-2-3-4-5-6-7-10-13-16-19-28-39-32-24-25-33-34(29-32)40-35(37-33)30-20-22-31(23-21-30)38-27-18-15-12-9-8-11-14-17-26-36/h20-25,29H,2-19,26-28H2,1H3
InChI Key:
IQLNZMKEHBEEGM-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCSc1ccc2c(c1)sc(n2)c1ccc(cc1)OCCCCCCCCCCI
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
693.254g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
693.831g/mol
Monoisotopic Mass:
693.254g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
15.4
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