ChemDB: Chemical Search
Download
Chemical ID: 6833199
Chemical ID:
6833199
Name [?]:
2-(5-chloro-2-methyl-phenyl)amino-2-oxo-ethanethiolate
SMILES [?]:
Cc1ccc(cc1NC(=O)C[S-])Cl
InChi [?]:
InChI=1/C9H10ClNOS/c1-6-2-3-7(10)4-8(6)11-9(12)5-13/h2-4,13H,5H2,1H3,(H,11,12)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,4,6,11,2,5,7,9,13,8,10,12/rA:13nCCCCCCCNCOCS-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s5;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClNOS- |
All Atoms: | 22 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.1542 |
Area: | 382.973 |
Solvation: | -38.7285 |
Coulombic: | -6.66588 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 214.693 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|