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Chemical ID: 6833189
Chemical ID:
6833189
Name [?]:
2-(2,6-diethylphenyl)amino-2-oxo-ethanethiolate
SMILES [?]:
CCc1cccc(c1NC(=O)C[S-])CC
InChi [?]:
InChI=1/C12H17NOS/c1-3-9-6-5-7-10(4-2)12(9)13-11(14)8-15/h5-7,15H,3-4,8H2,1-2H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,2,14,5,4,6,12,3,7,10,8,9,11,13/E:(1,2)(3,4)(6,7)(9,10)/rA:15nCCCCCCCCNCOCS-CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s7;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16NOS- |
All Atoms: | 31 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.0854 |
Area: | 410.477 |
Solvation: | -39.3473 |
Coulombic: | -6.32143 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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