Chemical ID: 6820885

Cc1ccc(cc1)CSc2c(c(cc([nH+]2)c3cccs3)C(F)(F)F)C#N
Chemical ID:
6820885
Name [?]:
2-(p-tolylmethylsulfanyl)-6-(2-thienyl)-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)CSc2c(c(cc([nH+]2)c3cccs3)C(F)(F)F)C#N
InChi [?]:
InChI=1/C19H13F3N2S2/c1-12-4-6-13(7-5-12)11-26-18-14(10-23)15(19(20,21)22)9-16(24-18)17-3-2-8-25-17/h2-9H,11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,17,3,7,4,6,19,13,25,8,2,5,11,12,14,16,10,21,22,23,24,26,15,20,9/E:(4,5)(6,7)(20,21,22)/rA:26nCCCCCCCCSCCCCCN+CCCCSCFFFCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s17;d18;s16s19;s12;s21;s21;s21;s11;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14F3N2S2+
All Atoms:40
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-22.1437
Area:577.53
Solvation:-36.5819
Coulombic:-6.40562
Bond Count [?]
All:28
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:391.455
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.18
LogP (Chemaxon):6.42

Name Annotations

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Descriptor Annotations

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