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88217-90-7 | 1,2-Benzisothiazole-3(2H)-thione, 2,2'-(1,4-butanediyl)bis-
CAS No: 88217-90-7 Catalog No: AG004DFP MDL No:
Product Description
Catalog Number:
AG004DFP
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2,2'-(1,4-butanediyl)bis-
CAS Number:
88217-90-7
Molecular Formula:
C18H16N2S4
Molecular Weight:
388.5930
IUPAC Name:
2-[4-(3-sulfanylidene-1,2-benzothiazol-2-yl)butyl]-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C18H16N2S4/c21-17-13-7-1-3-9-15(13)23-19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)24-20/h1-4,7-10H,5-6,11-12H2
InChI Key:
PBHCPVGXUANLNP-UHFFFAOYSA-N
SMILES:
S=c1n(CCCCn2sc3c(c2=S)cccc3)sc2c1cccc2
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.02g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.58g/mol
Monoisotopic Mass:
388.02g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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