ChemDB: Chemical Search
Download
Chemical ID: 5221850
Chemical ID:
5221850
Name [?]:
5-benzylsulfanyl-1H-tetrazole
SMILES [?]:
c1ccc(cc1)CSc2[nH]nnn2
InChi [?]:
InChI=1/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,4,9,10,13,11,12,8/E:(2,3)(4,5)(9,10)(11,12)/rA:13nCCCCCCCSCNNNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;d9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N4S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8443 |
Area: | 363.41 |
Solvation: | -1.24095 |
Coulombic: | -12.2988 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 192.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.41 |
LogP (Chemaxon): | 2.53 |
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 |
---|