| Formula | S3 |
| MW | 96.18 |
| InChIKey | KBMBVTRWEAAZEY-FNVHVMRJNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| 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 | 0 |
| 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 | 12.76693 |
| PM7_Total_Energy_ev | -530.57279 |
| PM7_Electronic_Energy_ev | -1074.36682 |
| PM7_Dipole_Debye | 2.49688 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | 1.584 |
| PM7_LUMO_Energy_ev | 8.578 |
| PM7_COSMO_Area_square_ang | 111.08 |
| PM7_COSMO_Volue_cubic_ang | 99.19 |
| PM7_Electron_Affinity_ev | -8.578 |
| PM7_Ionization_Energy_ev | -1.584 |
| PM7_Energy_Gap_ev | 6.994 |
| PM7_Global_Hardness_ev | 3.497 |
| PM7_Global_Softness_ev | 0.2859593937660852 |
| PM7_Chemical_Potential_ev | 5.081 |
| PM7_Electronigativity_ev | -5.081 |
| PM7_Back_Donation_Energy_ev | -0.87425 |
| PM7_Electrophilicity_ev | 3.691244066342579 |
| OPENEYE_Name | BLAH |
| SMILES | [S-]S[S-] |
| Canonical_SMILES | SSS |
| InChI | 1/H2S3/c1-3-2/h1-2H/p-2/fS3/h1-2h/q-2 |
| InChI_3D | 1S/H2S3/c1-3-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:3nS-S-S/rB:;s1s2;/rC:;1.5,.866,0;1,0,0; |
| Duplicates | ChEBI29398;ChEBI29399_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29398.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29398.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29398.sdf |