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Chemical ID: 4119495
Chemical ID:
4119495
Name [?]:
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
SMILES [?]:
Cc1cc(nc(n1)SCC(=O)O)C
InChi [?]:
InChI=1/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,13,3,9,2,4,10,6,7,5,11,12,8/E:(1,2)(5,6)(9,10)(11,12)/rA:13nCCCCNCNSCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H10N2O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.8168 |
Area: | 372.195 |
Solvation: | -2.48809 |
Coulombic: | -36.2963 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 198.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.31 |
LogP (Chemaxon): | -0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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