Chemical ID: 6709917

CCOC(=O)CSc1c(c(cc([nH+]1)C)C(F)(F)F)C#N
Chemical ID:
6709917
Name [?]:
ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSc1c(c(cc([nH+]1)C)C(F)(F)F)C#N
InChi [?]:
InChI=1/C12H11F3N2O2S/c1-3-19-10(18)6-20-11-8(5-16)9(12(13,14)15)4-7(2)17-11/h4H,3,6H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,2,11,19,6,12,9,10,4,8,15,16,17,18,20,13,5,3,7/E:(13,14,15)/rA:20nCCOCOCSCCCCCN+CCFFFCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s10;s15;s15;s15;s9;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12F3N2O2S+
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-27.7279
Area:475.478
Solvation:-39.6148
Coulombic:-18.6565
Bond Count [?]
All:20
Single:15
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:305.297
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.42
LogP (Chemaxon):2.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue