ChemDB: Chemical Search
Download
Chemical ID: 6503132
Chemical ID:
6503132
Name [?]:
4-[2-(2,5-dichlorophenyl)sulfanylethyl]-1H-pyridine
SMILES [?]:
c1cc(c(cc1Cl)SCCc2cc[nH+]cc2)Cl
InChi [?]:
InChI=1/C13H11Cl2NS/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,16,10,13,15,9,5,11,6,3,4,7,17,14,8/E:(3,4)(6,7)/rA:17nCCCCCCClSCCCCCN+CCCl/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;s10;s11;d12;s13;d14;d11s15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12Cl2NS+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.3403 |
Area: | 475.7 |
Solvation: | -35.2328 |
Coulombic: | 7.16802 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 285.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.35 |
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 |
---|