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Chemical ID: 6709917
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
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Experimental Annotations
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Descriptor Annotations
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