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Chemical ID: 4145844
Chemical ID:
4145844
Name [?]:
2-ethylsulfanyl-6-propyl-3H-pyrimidin-4-one
SMILES [?]:
CCCc1cc(=O)[nH]c(n1)SCC
InChi [?]:
InChI=1/C9H14N2OS/c1-3-5-7-6-8(12)11-9(10-7)13-4-2/h6H,3-5H2,1-2H3,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,13,2,12,3,5,4,6,9,10,8,7,11/rA:13nCCCCCCONCNSCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14N2OS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11463 |
Area: | 385.264 |
Solvation: | -1.51697 |
Coulombic: | -27.0212 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 198.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.51 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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