Chemical ID: 5789843

c1ccc(cc1)CSc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N
Chemical ID:
5789843
Name [?]:
2-benzylsulfanyl-6-(2-thienyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES [?]:
c1ccc(cc1)CSc2c(c(cc(n2)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
InChi Info:
AuxInfo=1/0/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:25nCCCCCCCSCCCCCNCCCCSCFFFCN/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:C18H11F3N2S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.0278
Area:551.915
Solvation:-2.77005
Coulombic:-29.2217
Bond Count [?]
All:27
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:376.421
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.75
LogP (Chemaxon):5.95

Name Annotations

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Descriptor Annotations

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