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129993-53-9 | 5H-1,3-Dithiolo[4,5-b][1,4]dithiepin-6(7H)-one, 2-thioxo-
CAS No: 129993-53-9 Catalog No: AG000TUF MDL No:
Product Description
Catalog Number:
AG000TUF
Chemical Name:
5H-1,3-Dithiolo[4,5-b][1,4]dithiepin-6(7H)-one, 2-thioxo-
CAS Number:
129993-53-9
Molecular Formula:
C6H4OS5
Molecular Weight:
252.4204
IUPAC Name:
2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-one
InChI:
InChI=1S/C6H4OS5/c7-3-1-9-4-5(10-2-3)12-6(8)11-4/h1-2H2
InChI Key:
MFRWFNJNFMWPJJ-UHFFFAOYSA-N
SMILES:
O=C1CSc2c(SC1)sc(=S)s2
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.887g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.397g/mol
Monoisotopic Mass:
251.887g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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