| Formula | O2S |
| MW | 64.06 |
| InChIKey | HRKQOINLCJTGBK-QDISSIBWNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| 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 | -2.15 |
| logP | 0.6656 |
| PSA | 65.76 |
| MR | 12.8486 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 43.13054 |
| PM7_Total_Energy_ev | -762.20007 |
| PM7_Electronic_Energy_ev | -1460.23233 |
| PM7_Dipole_Debye | 3.67968 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | 4.698 |
| PM7_LUMO_Energy_ev | 13.198 |
| PM7_COSMO_Area_square_ang | 79.5 |
| PM7_COSMO_Volue_cubic_ang | 62.02 |
| PM7_Electron_Affinity_ev | -13.198 |
| PM7_Ionization_Energy_ev | -4.698 |
| PM7_Energy_Gap_ev | 8.5 |
| PM7_Global_Hardness_ev | 4.25 |
| PM7_Global_Softness_ev | 0.23529411764705882 |
| PM7_Chemical_Potential_ev | 8.948 |
| PM7_Electronigativity_ev | -8.948 |
| PM7_Back_Donation_Energy_ev | -1.0625 |
| PM7_Electrophilicity_ev | 9.419612235294117 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S[O-] |
| Canonical_SMILES | OSO |
| InChI | 1/H2O2S/c1-3-2/h1-2H/p-2/fO2S/h1-2h/q-2 |
| InChI_3D | 1S/H2O2S/c1-3-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:3nO-O-S/rB:;s1s2;/rC:;1.5,.866,0;1,0,0; |
| Duplicates | ChEBI29820_s0;ChEBI29821 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29820_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29820_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29820_s0.sdf |