Chemical ID: 4597503

Cc1cc(c(c(n1)SCC(=O)OC)C#N)C(F)(F)F
Chemical ID:
4597503
Name [?]:
methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridyl]sulfanyl]acetate
SMILES [?]:
Cc1cc(c(c(n1)SCC(=O)OC)C#N)C(F)(F)F
InChi [?]:
InChI=1/C11H9F3N2O2S/c1-6-3-8(11(12,13)14)7(4-15)10(16-6)19-5-9(17)18-2/h3H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,3,14,9,2,5,4,10,6,16,17,18,19,15,7,11,12,8/E:(12,13,14)/rA:19nCCCCCCNSCCOOCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s5;t14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9F3N2O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.34988
Area:445.836
Solvation:-3.79603
Coulombic:-42.7698
Bond Count [?]
All:19
Single:14
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:290.263
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.0
LogP (Chemaxon):2.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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