ChemDB: Chemical Search
Download
Chemical ID: 5154150
Chemical ID:
5154150
Name [?]:
2-(4-phenacylidene-1,3-dithietan-2-ylidene)-1-phenyl-ethanone
SMILES [?]:
c1ccc(cc1)C(=O)C=c2sc(=CC(=O)c3ccccc3)s2
InChi [?]:
InChI=1/C18H12O2S2/c19-15(13-7-3-1-4-8-13)11-17-21-18(22-17)12-16(20)14-9-5-2-6-10-14/h1-12H
InChi Info:
AuxInfo=1/0/N:1,19,2,6,18,20,3,5,17,21,9,13,4,16,7,14,10,12,8,15,11,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCCOCCSCCCOCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;s11;d12;s13;d14;s14;s16;d17;s18;d19;d16s20;s10s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12O2S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73489 |
Area: | 533.182 |
Solvation: | -3.59466 |
Coulombic: | -19.4331 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.419 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.07 |
LogP (Chemaxon): | 5.5 |
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 |
---|