ChemDB: Chemical Search
Download
Chemical ID: 7196935
Chemical ID:
7196935
Name [?]:
1-(difluoromethoxy)-2-isothiocyanato-4-methyl-benzene
SMILES [?]:
Cc1ccc(c(c1)N=C=S)OC(F)F
InChi [?]:
InChI=1/C9H7F2NOS/c1-6-2-3-8(13-9(10)11)7(4-6)12-5-14/h2-4,9H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,2,6,5,12,13,14,8,11,10/E:(10,11)/rA:14nCCCCCCCNCSOCFF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;d9;s5;s11;s12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7F2NOS |
All Atoms: | 21 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.65117 |
Area: | 364.01 |
Solvation: | -2.44909 |
Coulombic: | -24.2791 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 215.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.36 |
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 |
---|