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Chemical ID: 6214930
Chemical ID:
6214930
Name [?]:
2-propylsulfanyl-6-(p-tolyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES [?]:
CCCSc1c(c(cc(n1)c2ccc(cc2)C)C(F)(F)F)C#N
InChi [?]:
InChI=1/C17H15F3N2S/c1-3-8-23-16-13(10-21)14(17(18,19)20)9-15(22-16)12-6-4-11(2)5-7-12/h4-7,9H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,13,15,12,16,3,8,22,14,11,6,7,9,5,18,19,20,21,23,10,4/E:(4,5)(6,7)(18,19,20)/rA:23nCCCSCCCCCNCCCCCCCCFFFCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;d11s15;s14;s7;s18;s18;s18;s6;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3N2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5364 |
Area: | 520.933 |
Solvation: | -2.48695 |
Coulombic: | -28.2419 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.43 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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