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30761-19-4 | 2(3H)-Benzothiazolethione, 3-[2-(2-benzothiazolylthio)ethyl]-
CAS No: 30761-19-4 Catalog No: AG003186 MDL No:
Product Description
Catalog Number:
AG003186
Chemical Name:
2(3H)-Benzothiazolethione, 3-[2-(2-benzothiazolylthio)ethyl]-
CAS Number:
30761-19-4
Molecular Formula:
C16H12N2S4
Molecular Weight:
360.5399
IUPAC Name:
3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-benzothiazole-2-thione
InChI:
InChI=1S/C16H12N2S4/c19-16-18(12-6-2-4-8-14(12)22-16)9-10-20-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2
InChI Key:
XOPPQXXVYAOVLH-UHFFFAOYSA-N
SMILES:
S=c1sc2c(n1CCSc1nc3c(s1)cccc3)cccc2
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.988g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.526g/mol
Monoisotopic Mass:
359.988g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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