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Chemical ID: 4926456
Chemical ID:
4926456
Name [?]:
2-(4-methoxyphenyl)-1,4-bis(2-thienyl)butane-1,4-dione
SMILES [?]:
COc1ccc(cc1)C(CC(=O)c2cccs2)C(=O)c3cccs3
InChi [?]:
InChI=1/C19H16O3S2/c1-22-14-8-6-13(7-9-14)15(19(21)18-5-3-11-24-18)12-16(20)17-4-2-10-23-17/h2-11,15H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,22,14,21,5,7,4,8,16,23,10,6,3,9,11,13,20,18,12,19,2,17,24/E:(6,7)(8,9)/rA:24cCOCCCCCCCCCOCCCCSCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;d13;s14;d15;s13s16;s9;d18;s18;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.81068 |
Area: | 553.509 |
Solvation: | -4.02704 |
Coulombic: | -25.8679 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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