ChemDB: Chemical Search
Download
Chemical ID: 5164764
Chemical ID:
5164764
Name [?]:
3-butyl-6-methoxy-2-methyl-benzothiazole
SMILES [?]:
CCCC[n+]1c(sc2c1ccc(c2)OC)C
InChi [?]:
InChI=1/C13H18NOS/c1-4-5-8-14-10(2)16-13-9-11(15-3)6-7-12(13)14/h6-7,9H,4-5,8H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,16,15,2,3,11,10,4,13,6,12,9,8,5,14,7/CRV:14+1/rA:16nCCCCN+CSCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s12;s14;s6;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18NOS+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.8645 |
Area: | 425.004 |
Solvation: | -27.4896 |
Coulombic: | 11.5577 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.06 |
LogP (Chemaxon): | -0.34 |
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 |
---|