| Formula | O2S2 |
| MW | 96.12 |
| InChIKey | QAMMXRHDATVZSO-CDONCYNDNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| 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 | -2.16 |
| logP | 0.9186 |
| PSA | 95.31 |
| MR | 19.8923 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.59394 |
| PM7_Total_Energy_ev | -942.48171 |
| PM7_Electronic_Energy_ev | -2223.14767 |
| PM7_Dipole_Debye | 4.28024 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | 2.619 |
| PM7_LUMO_Energy_ev | 10.242 |
| PM7_COSMO_Area_square_ang | 101.17 |
| PM7_COSMO_Volue_cubic_ang | 86.65 |
| PM7_Electron_Affinity_ev | -10.242 |
| PM7_Ionization_Energy_ev | -2.619 |
| PM7_Energy_Gap_ev | 7.623 |
| PM7_Global_Hardness_ev | 3.8115 |
| PM7_Global_Softness_ev | 0.26236389872753507 |
| PM7_Chemical_Potential_ev | 6.4305 |
| PM7_Electronigativity_ev | -6.4305 |
| PM7_Back_Donation_Energy_ev | -0.952875 |
| PM7_Electrophilicity_ev | 5.424548110979929 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S(=O)[S-] |
| Canonical_SMILES | O[S@](=O)S |
| InChI | 1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2/fO2S2/q-2 |
| InChI_3D | 1S/H2O2S2/c1-4(2)3/h(H2,1,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:4cO-OS-S/rB:;;s1d2s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0; |
| Duplicates | ChEBI29257_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29257_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29257_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29257_s0.sdf |