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147727-02-4 | 1,4,6,9-THIANTHRENETETRONE
CAS No: 147727-02-4 Catalog No: AG001F61 MDL No:
Product Description
Catalog Number:
AG001F61
Chemical Name:
1,4,6,9-THIANTHRENETETRONE
CAS Number:
147727-02-4
Molecular Formula:
C12H4O4S2
Molecular Weight:
276.2878
IUPAC Name:
thianthrene-1,4,6,9-tetrone
InChI:
InChI=1S/C12H4O4S2/c13-5-1-2-6(14)10-9(5)17-11-7(15)3-4-8(16)12(11)18-10/h1-4H
InChI Key:
HFIWRDPIRQQHEH-UHFFFAOYSA-N
SMILES:
O=c1ccc(=O)c2c1sc1c(=O)ccc(=O)c1s2
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.955g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.28g/mol
Monoisotopic Mass:
275.955g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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