ChemDB: Chemical Search
Download
Chemical ID: 4123096
Chemical ID:
4123096
Name [?]:
4-chloro-6-(trifluoromethyl)-1H-benzoimidazole-2-thiol
SMILES [?]:
c1c(cc(c2c1[nH]c(n2)S)Cl)C(F)(F)F
InChi [?]:
InChI=1/C8H4ClF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:3,1,2,4,6,5,8,12,11,13,14,15,7,9,10/E:(10,11,12)/rA:15nCCCCCCNCNSClCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s5d8;s8;s4;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4ClF3N2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.15935 |
Area: | 375.872 |
Solvation: | -2.23745 |
Coulombic: | -36.7367 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 252.645 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.94 |
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 |
---|