| Formula | HS3 |
| MW | 97.19 |
| InChIKey | KBMBVTRWEAAZEY-RCWOCSCINA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| 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 | 1.81 |
| logP | 1.4092 |
| PSA | 102.9 |
| MR | 25.563 |
| ABS | 0.85 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -41.1011 |
| PM7_Total_Energy_ev | -546.23711 |
| PM7_Electronic_Energy_ev | -1195.05003 |
| PM7_Dipole_Debye | 3.877 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -3.367 |
| PM7_LUMO_Energy_ev | 3.267 |
| PM7_COSMO_Area_square_ang | 111.96 |
| PM7_COSMO_Volue_cubic_ang | 100.52 |
| PM7_Electron_Affinity_ev | -3.267 |
| PM7_Ionization_Energy_ev | 3.367 |
| PM7_Energy_Gap_ev | 6.634 |
| PM7_Global_Hardness_ev | 3.317 |
| PM7_Global_Softness_ev | 0.3014772384684956 |
| PM7_Chemical_Potential_ev | -0.05 |
| PM7_Electronigativity_ev | 0.05 |
| PM7_Back_Donation_Energy_ev | -0.82925 |
| PM7_Electrophilicity_ev | 0.00037684654808561955 |
| OPENEYE_Name | BLAH |
| SMILES | [S-]SS |
| Canonical_SMILES | SSS |
| InChI | 1/H2S3/c1-3-2/h1-2H/p-1/fHS3/h1h/q-1 |
| InChI_3D | 1S/H2S3/c1-3-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/rA:4nS-SSH/rB:;s1s2;s2;/rC:;1.5,-.866,0;1,0,0;2,-.866,0; |
| Duplicates | ChEBI30609 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30609.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30609.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30609.sdf |