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Chemical ID: 6701358
Chemical ID:
6701358
Name [?]:
6-methyl-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-3H-pyrimidin-4-one
SMILES [?]:
Cc1ccc(cc1)C(=O)CSc2[nH]c(=O)cc(n2)C
InChi [?]:
InChI=1/C14H14N2O2S/c1-9-3-5-11(6-4-9)12(17)8-19-14-15-10(2)7-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,19,3,7,4,6,16,10,2,17,5,8,14,12,18,13,9,15,11/E:(3,4)(5,6)/rA:19nCCCCCCCCOCSCNCOCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;d14;s14;d16;d12s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71068 |
Area: | 476.103 |
Solvation: | -3.19191 |
Coulombic: | -34.1884 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.339 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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