| Formula | H2S2 |
| MW | 66.14 |
| InChIKey | BWGNESOTFCXPMA-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.08 |
| logP | 0.761 |
| PSA | 77.6 |
| MR | 17.972 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 3.04533 |
| PM7_Total_Energy_ev | -380.61173 |
| PM7_Electronic_Energy_ev | -743.99136 |
| PM7_Dipole_Debye | 1.91482 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -9.388 |
| PM7_LUMO_Energy_ev | -1.357 |
| PM7_COSMO_Area_square_ang | 88.28 |
| PM7_COSMO_Volue_cubic_ang | 72.88 |
| PM7_Electron_Affinity_ev | 1.357 |
| PM7_Ionization_Energy_ev | 9.388 |
| PM7_Energy_Gap_ev | 8.031 |
| PM7_Global_Hardness_ev | 4.0155 |
| PM7_Global_Softness_ev | 0.24903498941601296 |
| PM7_Chemical_Potential_ev | -5.3725 |
| PM7_Electronigativity_ev | 5.3725 |
| PM7_Back_Donation_Energy_ev | -1.003875 |
| PM7_Electrophilicity_ev | 3.594042616112564 |
| OPENEYE_Name | BLAH |
| SMILES | SS |
| Canonical_SMILES | SS |
| InChI | 1/H2S2/c1-2/h1-2H |
| InChI_3D | 1S/H2S2/c1-2/h1-2H |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:4nSSHH/rB:s1;s1;s2;/rC:;1,0,0;-.25,-.433,0;1.25,.433,0; |
| Duplicates | ChEBI29395_s0;ChEBI29396;ChEBI33114;ChEBI86471_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29395_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29395_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29395_s0.sdf |