| Formula | H2O2S2 |
| MW | 98.13 |
| InChIKey | QAMMXRHDATVZSO-VMHSEWHDNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.5 |
| logP | 0.9186 |
| PSA | 95.31 |
| MR | 19.8923 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -64.50283 |
| PM7_Total_Energy_ev | -970.56473 |
| PM7_Electronic_Energy_ev | -2539.28704 |
| PM7_Dipole_Debye | 1.3716 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.337 |
| PM7_LUMO_Energy_ev | -1.491 |
| PM7_COSMO_Area_square_ang | 105.29 |
| PM7_COSMO_Volue_cubic_ang | 92.12 |
| PM7_Electron_Affinity_ev | 1.491 |
| PM7_Ionization_Energy_ev | 9.337 |
| PM7_Energy_Gap_ev | 7.846 |
| PM7_Global_Hardness_ev | 3.923 |
| PM7_Global_Softness_ev | 0.2549069589599796 |
| PM7_Chemical_Potential_ev | -5.414 |
| PM7_Electronigativity_ev | 5.414 |
| PM7_Back_Donation_Energy_ev | -0.98075 |
| PM7_Electrophilicity_ev | 3.7358394086158553 |
| 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)/f/h1,3H |
| 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:2,1,3,4/rA:6cOOSSHH/rB:;;d1s2s3;s2;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.25,1.299,0;1.25,-1.299,0; |
| Duplicates | ChEBI35926_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35926_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35926_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35926_s0.sdf |