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128346-58-7 | 1,3-Dithiolo[4,5-b][1,4]dioxin, 2-(1,3-dithiol-2-ylidene)-5,6-dihydro-
CAS No: 128346-58-7 Catalog No: AG000Y07 MDL No:
Product Description
Catalog Number:
AG000Y07
Chemical Name:
1,3-Dithiolo[4,5-b][1,4]dioxin, 2-(1,3-dithiol-2-ylidene)-5,6-dihydro-
CAS Number:
128346-58-7
Molecular Formula:
C8H6O2S4
Molecular Weight:
262.3920
IUPAC Name:
2-(1,3-dithiol-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dioxine
InChI:
InChI=1S/C8H6O2S4/c1-2-10-6-5(9-1)13-8(14-6)7-11-3-4-12-7/h3-4H,1-2H2
InChI Key:
YBLZPGPLSLJBLR-UHFFFAOYSA-N
SMILES:
C1COC2=C(O1)SC(=C1SC=CS1)S2
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.925g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.374g/mol
Monoisotopic Mass:
261.925g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Off-planar geometry and structural instability of EDO-TTF explained by using the extended debye polarizability model for bond angles. | The journal of physical chemistry. A 20120705 |
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