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Chemical ID: 5840489
Chemical ID:
5840489
Name [?]:
2-sulfanyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
SMILES [?]:
c1c(nc([nH]c1=O)S)C(F)(F)F
InChi [?]:
InChI=1/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,9,10,11,12,3,5,7,8/E:(6,7,8)/rA:12nCCNCNCOSCFFF/rB:d1;s2;d3;s4;s1s5;d6;s4;s2;s9;s9;s9;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H3F3N2OS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.32862 |
Area: | 311.232 |
Solvation: | -2.4522 |
Coulombic: | -45.3966 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 196.151 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.67 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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