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Chemical ID: 4597503
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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