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Chemical ID: 6451064
Chemical ID:
6451064
Name [?]:
(5-acetoxy-8-oxo-7,9-dithiabicyclo[4.3.0]nona-1,3,5-trien-2-yl) acetate
SMILES [?]:
CC(=O)Oc1ccc(c2c1sc(=O)s2)OC(=O)C
InChi [?]:
InChI=1/C11H8O5S2/c1-5(12)15-7-3-4-8(16-6(2)13)10-9(7)17-11(14)18-10/h3-4H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,6,7,2,16,5,8,10,9,12,3,17,13,4,15,11,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/rA:18nCCOOCCCCCCSCOSOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;d12;s9s12;s8;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8O5S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.75719 |
Area: | 444.001 |
Solvation: | -3.34282 |
Coulombic: | -43.5564 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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