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Chemical ID: 5966585
Chemical ID:
5966585
Name [?]:
3-phenylsulfonyl-2-(p-tolyl)-7-thia-3-azabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
Cc1ccc(cc1)C2c3ccsc3CCN2S(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C20H19NO2S2/c1-15-7-9-16(10-8-15)20-18-12-14-24-19(18)11-13-21(20)25(22,23)17-5-3-2-4-6-17/h2-10,12,14,20H,11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,3,7,4,6,14,10,15,11,2,5,20,9,13,8,16,18,19,12,17/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:25cCCCCCCCCCCCSCCCNSOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d9s12;s13;s14;s8s15;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7162 |
Area: | 525.712 |
Solvation: | -2.4266 |
Coulombic: | -10.8006 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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