ChemDB: Chemical Search
Download
Chemical ID: 5208960
Chemical ID:
5208960
Name [?]:
2-(9-isopropylthioxanthen-9-yl)propanedinitrile
SMILES [?]:
CC(C)C1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
InChi [?]:
InChI=1/C19H16N2S/c1-13(2)19(14(11-20)12-21)15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19/h3-10,13-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,7,15,8,16,6,14,9,17,19,21,2,18,5,13,10,12,4,20,22,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(20,21)/rA:22cCCCCCCCCCCSCCCCCCCCNCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s4s12;d13;s14;d15;d12s16;s4;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31853 |
Area: | 451.958 |
Solvation: | -1.98042 |
Coulombic: | -9.16972 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.24 |
LogP (Chemaxon): | 6.0 |
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 |
---|