Chemical ID: 4705778

COc1cccc(c1)c2cc(c(c(=S)[nH]2)C#N)C(F)(F)F
Chemical ID:
4705778
Name [?]:
6-(3-methoxyphenyl)-2-thioxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
COc1cccc(c1)c2cc(c(c(=S)[nH]2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3N2OS/c1-20-9-4-2-3-8(5-9)12-6-11(14(15,16)17)10(7-18)13(21)19-12/h2-6H,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,8,10,16,7,3,12,11,9,13,18,19,20,21,17,15,2,14/E:(15,16,17)/rA:21nCOCCCCCCCCCCCSNCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s12;d13;s9s13;s12;t16;s11;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H9F3N2OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.8708
Area:466.515
Solvation:-3.79208
Coulombic:-39.6261
Bond Count [?]
All:22
Single:15
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:310.295
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.13
LogP (Chemaxon):3.17

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Descriptor Annotations

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