| Formula | HS2 |
| MW | 65.13 |
| InChIKey | BWGNESOTFCXPMA-NTLLPOKXNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| 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 | 1 |
| 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 | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -37.61698 |
| PM7_Total_Energy_ev | -369.0461 |
| PM7_Electronic_Energy_ev | -649.00005 |
| PM7_Dipole_Debye | 2.97724 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -2.881 |
| PM7_LUMO_Energy_ev | 4.494 |
| PM7_COSMO_Area_square_ang | 87.05 |
| PM7_COSMO_Volue_cubic_ang | 71.76 |
| PM7_Electron_Affinity_ev | -4.494 |
| PM7_Ionization_Energy_ev | 2.881 |
| PM7_Energy_Gap_ev | 7.375 |
| PM7_Global_Hardness_ev | 3.6875 |
| PM7_Global_Softness_ev | 0.2711864406779661 |
| PM7_Chemical_Potential_ev | 0.8065 |
| PM7_Electronigativity_ev | -0.8065 |
| PM7_Back_Donation_Energy_ev | -0.921875 |
| PM7_Electrophilicity_ev | 0.08819555932203389 |
| OPENEYE_Name | BLAH |
| SMILES | [S-]S |
| Canonical_SMILES | SS |
| InChI | 1/H2S2/c1-2/h1-2H/p-1/fHS2/h1h/q-1 |
| InChI_3D | 1S/H2S2/c1-2/h1-2H |
| AuxInfo | 1/1/N:1,2/E:(1,2)/F:m/rA:3nS-SH/rB:s1;s2;/rC:;1,0,0;1.25,.433,0; |
| Duplicates | ChEBI30604 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30604.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30604.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30604.sdf |