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Chemical ID: 5046109
Chemical ID:
5046109
Name [?]:
5-(o-tolyl)-3H-1,3,4-oxadiazole-2-thione
SMILES [?]:
Cc1ccccc1c2n[nH]c(=S)o2
InChi [?]:
InChI=1/C9H8N2OS/c1-6-4-2-3-5-7(6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,2,7,8,11,9,10,13,12/rA:13nCCCCCCCCNNCSO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;d11;s8s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2OS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78316 |
Area: | 355.289 |
Solvation: | -1.09906 |
Coulombic: | -22.9679 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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