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Chemical ID: 6744138
Chemical ID:
6744138
Name [?]:
2-benzylsulfanyl-6-(2-thienyl)-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
c1ccc(cc1)CSc2c(c(cc([nH+]2)c3cccs3)C(F)(F)F)C#N
InChi [?]:
InChI=1/C18H11F3N2S2/c19-18(20,21)14-9-15(16-7-4-8-24-16)23-17(13(14)10-22)25-11-12-5-2-1-3-6-12/h1-9H,11H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,16,18,12,24,7,4,10,11,13,15,9,20,21,22,23,25,14,19,8/E:(2,3)(5,6)(19,20,21)/rA:25nCCCCCCCSCCCCCN+CCCCSCFFFCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s16;d17;s15s18;s11;s20;s20;s20;s10;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3N2S2+ |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.7461 |
Area: | 551.915 |
Solvation: | -36.544 |
Coulombic: | -6.61422 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.75 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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