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Chemical ID: 4720229
Chemical ID:
4720229
Name [?]:
2-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cn1c(=O)cc(nc1SCc2ccccc2C#N)C(F)(F)F
InChi [?]:
InChI=1/C14H10F3N3OS/c1-20-12(21)6-11(14(15,16)17)19-13(20)22-8-10-5-3-2-4-9(10)7-18/h2-6H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,5,17,10,16,11,6,3,8,19,20,21,22,18,7,2,4,9/E:(15,16,17)/rA:22nCNCOCCNCSCCCCCCCCNCFFF/rB:s1;s2;d3;s3;d5;s6;s2d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;t17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F3N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18428 |
Area: | 488.132 |
Solvation: | -3.01901 |
Coulombic: | -45.3549 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.34 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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