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Chemical ID: 4666389
Chemical ID:
4666389
Name [?]:
3-phenyl-1,5-bis(2-thienyl)pentane-1,5-dione
SMILES [?]:
c1ccc(cc1)C(CC(=O)c2cccs2)CC(=O)c3cccs3
InChi [?]:
InChI=1/C19H16O2S2/c20-16(18-8-4-10-22-18)12-15(14-6-2-1-3-7-14)13-17(21)19-9-5-11-23-19/h1-11,15H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,21,3,5,12,20,14,22,8,16,4,7,9,17,11,19,10,18,15,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)/rA:23nCCCCCCCCCOCCCCSCCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;d11;s12;d13;s11s14;s7;s16;d17;s17;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O2S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0901 |
Area: | 539.92 |
Solvation: | -3.40788 |
Coulombic: | -18.5064 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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