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18331-47-0 | 2-Benzothiazolinone, 3,3'-(dithiodiethylene)bis- (8CI)
CAS No: 18331-47-0 Catalog No: AG0027IE MDL No:
Product Description
Catalog Number:
AG0027IE
Chemical Name:
2-Benzothiazolinone, 3,3'-(dithiodiethylene)bis- (8CI)
CAS Number:
18331-47-0
Molecular Formula:
C18H16N2O2S4
Molecular Weight:
420.5918
IUPAC Name:
3-[2-[2-(2-oxo-1,3-benzothiazol-3-yl)ethyldisulfanyl]ethyl]-1,3-benzothiazol-2-one
InChI:
InChI=1S/C18H16N2O2S4/c21-17-19(13-5-1-3-7-15(13)25-17)9-11-23-24-12-10-20-14-6-2-4-8-16(14)26-18(20)22/h1-8H,9-12H2
InChI Key:
KRWPSOXRMTZDGE-UHFFFAOYSA-N
SMILES:
O=c1sc2c(n1CCSSCCn1c(=O)sc3c1cccc3)cccc2
NSC Number:
125828
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.009g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
420.578g/mol
Monoisotopic Mass:
420.009g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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