| Formula | O2S2 |
| MW | 96.12 |
| InChIKey | JARODAOQOSWMRF-AYOTYMOMNA-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 | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.41 |
| logP | 1.3138 |
| PSA | 91.06 |
| MR | 20.4396 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 7.3411 |
| PM7_Total_Energy_ev | -940.79121 |
| PM7_Electronic_Energy_ev | -2121.38728 |
| PM7_Dipole_Debye | 4.18387 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | 2.258 |
| PM7_LUMO_Energy_ev | 10.138 |
| PM7_COSMO_Area_square_ang | 104.55 |
| PM7_COSMO_Volue_cubic_ang | 90.61 |
| PM7_Electron_Affinity_ev | -10.138 |
| PM7_Ionization_Energy_ev | -2.258 |
| PM7_Energy_Gap_ev | 7.88 |
| PM7_Global_Hardness_ev | 3.94 |
| PM7_Global_Softness_ev | 0.25380710659898476 |
| PM7_Chemical_Potential_ev | 6.198 |
| PM7_Electronigativity_ev | -6.198 |
| PM7_Back_Donation_Energy_ev | -0.985 |
| PM7_Electrophilicity_ev | 4.875025888324873 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]SS[O-] |
| Canonical_SMILES | OSSO |
| InChI | 1/H2O2S2/c1-3-4-2/h1-2H/p-2/fO2S2/h1-2h/q-2 |
| InChI_3D | 1S/H2O2S2/c1-3-4-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)(3,4)/F:m/E:m/rA:4nO-O-SS/rB:;s1;s2s3;/rC:;2.5,.866,0;1,0,0;1.5,.866,0; |
| Duplicates | ChEBI29392 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29392.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29392.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29392.sdf |