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Chemical ID: 4592852
Chemical ID:
4592852
Name [?]:
2-phenylsulfanyl-1-[4-(2-phenylsulfanylacetyl)phenyl]-ethanone
SMILES [?]:
c1ccc(cc1)SCC(=O)c2ccc(cc2)C(=O)CSc3ccccc3
InChi [?]:
InChI=1/C22H18O2S2/c23-21(15-25-19-7-3-1-4-8-19)17-11-13-18(14-12-17)22(24)16-26-20-9-5-2-6-10-20/h1-14H,15-16H2
InChi Info:
AuxInfo=1/0/N:1,24,2,6,23,25,3,5,22,26,12,16,13,15,8,19,11,14,4,21,9,17,10,18,7,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26nCCCCCCSCCOCCCCCCCOCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0596 |
Area: | 624.382 |
Solvation: | -4.54997 |
Coulombic: | -19.5954 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.62 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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