| Formula | O2S2 |
| MW | 96.12 |
| InChIKey | DBNJSZYFWVVQBO-VXTFQXNGNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.58 |
| logP | 0.6242 |
| PSA | 96.06 |
| MR | 20.142 |
| ABS | 0.85 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 27.84613 |
| PM7_Total_Energy_ev | -939.8981 |
| PM7_Electronic_Energy_ev | -2219.53735 |
| PM7_Dipole_Debye | 0.00172 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | 1.419 |
| PM7_LUMO_Energy_ev | 8.947 |
| PM7_COSMO_Area_square_ang | 111.64 |
| PM7_COSMO_Volue_cubic_ang | 95.31 |
| PM7_Electron_Affinity_ev | -8.947 |
| PM7_Ionization_Energy_ev | -1.419 |
| PM7_Energy_Gap_ev | 7.528 |
| PM7_Global_Hardness_ev | 3.764 |
| PM7_Global_Softness_ev | 0.26567481402763016 |
| PM7_Chemical_Potential_ev | 5.183 |
| PM7_Electronigativity_ev | -5.183 |
| PM7_Back_Donation_Energy_ev | -0.941 |
| PM7_Electrophilicity_ev | 3.5684762221041444 |
| OPENEYE_Name | BLAH |
| SMILES | O(O[S-])[S-] |
| Canonical_SMILES | SOOS |
| InChI | 1/H2O2S2/c3-1-2-4/h3-4H/p-2/fO2S2/h3-4h/q-2 |
| InChI_3D | 1S/H2O2S2/c3-1-2-4/h3-4H |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)(3,4)/F:m/E:m/rA:4nOOS-S-/rB:s1;s1;s2;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0; |
| Duplicates | ChEBI29391 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29391.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29391.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29391.sdf |