ChemDB: Chemical Search
Download
Chemical ID: 5152427
Chemical ID:
5152427
Name [?]:
5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILES [?]:
c1cc(ccc1c2n[nH]c(=S)s2)Cl
InChi [?]:
InChI=1/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,6,3,7,10,13,8,9,11,12/E:(1,2)(3,4)/rA:13nCCCCCCCNNCSSCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s7s10;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5ClN2S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87253 |
Area: | 391.852 |
Solvation: | -0.923766 |
Coulombic: | -13.6878 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 228.723 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.76 |
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 |
---|