| Formula | H2O2S |
| MW | 66.07 |
| InChIKey | HRKQOINLCJTGBK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.82 |
| logP | 0.6656 |
| PSA | 65.76 |
| MR | 12.8486 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -72.12615 |
| PM7_Total_Energy_ev | -793.85554 |
| PM7_Electronic_Energy_ev | -1757.41863 |
| PM7_Dipole_Debye | 0.78011 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -8.644 |
| PM7_LUMO_Energy_ev | -0.333 |
| PM7_COSMO_Area_square_ang | 84 |
| PM7_COSMO_Volue_cubic_ang | 66.45 |
| PM7_Electron_Affinity_ev | 0.333 |
| PM7_Ionization_Energy_ev | 8.644 |
| PM7_Energy_Gap_ev | 8.311 |
| PM7_Global_Hardness_ev | 4.1555 |
| PM7_Global_Softness_ev | 0.24064492840813378 |
| PM7_Chemical_Potential_ev | -4.4885 |
| PM7_Electronigativity_ev | 4.4885 |
| PM7_Back_Donation_Energy_ev | -1.038875 |
| PM7_Electrophilicity_ev | 2.4240924377331248 |
| OPENEYE_Name | sulfanediol |
| SMILES | OSO |
| Canonical_SMILES | OSO |
| InChI | 1/H2O2S/c1-3-2/h1-2H |
| InChI_3D | 1S/H2O2S/c1-3-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:5nOOSHH/rB:;s1s2;s1;s2;/rC:;1.5,.866,0;1,0,0;-.25,-.433,0;2,.866,0; |
| Duplicates | ChEBI33536 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33536.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33536.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33536.sdf |