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Chemical ID: 6492296
Chemical ID:
6492296
Name [?]:
(4-chlorophenyl)-(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-methanone
SMILES [?]:
Cc1cc(nc(n1)SC(=O)c2ccc(cc2)Cl)O
InChi [?]:
InChI=1/C12H9ClN2O2S/c1-7-6-10(16)15-12(14-7)18-11(17)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,16,13,15,3,2,11,14,4,9,6,17,7,5,18,10,8/E:(2,3)(4,5)/rA:18nCCCCNCNSCOCCCCCCClO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9ClN2O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25618 |
Area: | 453.308 |
Solvation: | -3.07653 |
Coulombic: | -37.6479 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.731 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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