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Chemical ID: 7087911
Chemical ID:
7087911
Name [?]:
ethyl 5-tert-butyl-1,3,4-thiadiazole-2-carboxylate
SMILES [?]:
CCOC(=O)c1nnc(s1)C(C)(C)C
InChi [?]:
InChI=1/C9H14N2O2S/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,13,14,2,6,4,9,11,7,8,5,3,10/E:(2,3,4)/rA:14nCCOCOCNNCSCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49802 |
Area: | 401.779 |
Solvation: | -1.54646 |
Coulombic: | -25.7573 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 214.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.23 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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