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113755-06-9 | 1,3,4-Thiadiazole-2(3H)-thione, 5,5'-dithiobis[3-(phenylmethyl)- (9CI)
CAS No: 113755-06-9 Catalog No: AG0009KQ MDL No:
Product Description
Catalog Number:
AG0009KQ
Chemical Name:
1,3,4-Thiadiazole-2(3H)-thione, 5,5'-dithiobis[3-(phenylmethyl)- (9CI)
CAS Number:
113755-06-9
Molecular Formula:
C18H14N4S6
Molecular Weight:
478.7206
IUPAC Name:
3-benzyl-5-[(4-benzyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazole-2-thione
InChI:
InChI=1S/C18H14N4S6/c23-17-21(11-13-7-3-1-4-8-13)19-15(25-17)27-28-16-20-22(18(24)26-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI Key:
YPQZMFRGRIUBJI-UHFFFAOYSA-N
SMILES:
S=c1sc(nn1Cc1ccccc1)SSc1sc(=S)n(n1)Cc1ccccc1
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
477.954g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
478.698g/mol
Monoisotopic Mass:
477.954g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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