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821781-57-1 | Phenol, 4-[6-(dodecylthio)-2-benzothiazolyl]-
CAS No: 821781-57-1 Catalog No: AG0057UN MDL No:
Product Description
Catalog Number:
AG0057UN
Chemical Name:
Phenol, 4-[6-(dodecylthio)-2-benzothiazolyl]-
CAS Number:
821781-57-1
Molecular Formula:
C25H33NOS2
Molecular Weight:
427.6656
IUPAC Name:
4-(6-dodecylsulfanyl-1,3-benzothiazol-2-yl)phenol
InChI:
InChI=1S/C25H33NOS2/c1-2-3-4-5-6-7-8-9-10-11-18-28-22-16-17-23-24(19-22)29-25(26-23)20-12-14-21(27)15-13-20/h12-17,19,27H,2-11,18H2,1H3
InChI Key:
MCCLKIAOADRLLB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCSc1ccc2c(c1)sc(n2)c1ccc(cc1)O
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.2g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
427.665g/mol
Monoisotopic Mass:
427.2g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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