| Formula | S5 |
| MW | 160.3 |
| InChIKey | DEVHCWHUQVZNMT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| 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 | 4.85 |
| logP | 3.1185 |
| PSA | 141.2 |
| MR | 33.455 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 47.49191 |
| PM7_Total_Energy_ev | -883.14698 |
| PM7_Electronic_Energy_ev | -2651.26453 |
| PM7_Dipole_Debye | 0.76183 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -8.917 |
| PM7_LUMO_Energy_ev | -2.258 |
| PM7_COSMO_Area_square_ang | 138.86 |
| PM7_COSMO_Volue_cubic_ang | 140.31 |
| PM7_Electron_Affinity_ev | 2.258 |
| PM7_Ionization_Energy_ev | 8.917 |
| PM7_Energy_Gap_ev | 6.659 |
| PM7_Global_Hardness_ev | 3.3295 |
| PM7_Global_Softness_ev | 0.3003453972067878 |
| PM7_Chemical_Potential_ev | -5.5875 |
| PM7_Electronigativity_ev | 5.5875 |
| PM7_Back_Donation_Energy_ev | -0.832375 |
| PM7_Electrophilicity_ev | 4.6884151148821145 |
| OPENEYE_Name | pentathiolane |
| SMILES | s1ssss1 |
| Canonical_SMILES | s1ssss1 |
| InChI | 1/S5/c1-2-4-5-3-1 |
| InChI_3D | 1S/S5/c1-2-4-5-3-1 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(1,2,3,4,5)/rA:5nSSSSS/rB:s1;s1;s2;s3s4;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0; |
| Duplicates | ChEBI29386 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29386.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29386.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29386.sdf |