| Formula | H2O2S2 |
| MW | 98.13 |
| InChIKey | JARODAOQOSWMRF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.14 |
| logP | 1.3138 |
| PSA | 91.06 |
| MR | 20.4396 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -62.17034 |
| PM7_Total_Energy_ev | -970.46236 |
| PM7_Electronic_Energy_ev | -2473.60304 |
| PM7_Dipole_Debye | 0.78696 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -8.962 |
| PM7_LUMO_Energy_ev | -1.006 |
| PM7_COSMO_Area_square_ang | 108.23 |
| PM7_COSMO_Volue_cubic_ang | 95.89 |
| PM7_Electron_Affinity_ev | 1.006 |
| PM7_Ionization_Energy_ev | 8.962 |
| PM7_Energy_Gap_ev | 7.956 |
| PM7_Global_Hardness_ev | 3.978 |
| PM7_Global_Softness_ev | 0.2513826043237808 |
| PM7_Chemical_Potential_ev | -4.984 |
| PM7_Electronigativity_ev | 4.984 |
| PM7_Back_Donation_Energy_ev | -0.9945 |
| PM7_Electrophilicity_ev | 3.122204122674711 |
| OPENEYE_Name | BLAH |
| SMILES | OSSO |
| Canonical_SMILES | OSSO |
| InChI | 1/H2O2S2/c1-3-4-2/h1-2H |
| InChI_3D | 1S/H2O2S2/c1-3-4-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:6nOOSSHH/rB:;s1;s2s3;s1;s2;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;-.25,-.433,0;2.75,1.299,0; |
| Duplicates | ChEBI35921 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35921.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35921.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35921.sdf |