| Formula | S4 |
| MW | 128.24 |
| InChIKey | NWWQJUISNMIVLJ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 1 |
| Number_Bonds | 4 |
| 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 | 2.82 |
| logP | 2.5928 |
| PSA | 101.2 |
| MR | 30.364 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 70.32151 |
| PM7_Total_Energy_ev | -705.11959 |
| PM7_Electronic_Energy_ev | -1846.06147 |
| PM7_Dipole_Debye | 0.00007 |
| PM7_Point_Group | D2d |
| PM7_HOMO_Energy_ev | -9.167 |
| PM7_LUMO_Energy_ev | -2.217 |
| PM7_COSMO_Area_square_ang | 120.2 |
| PM7_COSMO_Volue_cubic_ang | 114.88 |
| PM7_Electron_Affinity_ev | 2.217 |
| PM7_Ionization_Energy_ev | 9.167 |
| PM7_Energy_Gap_ev | 6.95 |
| PM7_Global_Hardness_ev | 3.475 |
| PM7_Global_Softness_ev | 0.28776978417266186 |
| PM7_Chemical_Potential_ev | -5.692 |
| PM7_Electronigativity_ev | 5.692 |
| PM7_Back_Donation_Energy_ev | -0.86875 |
| PM7_Electrophilicity_ev | 4.661707050359713 |
| OPENEYE_Name | tetrathietane |
| SMILES | S1SSS1 |
| Canonical_SMILES | S1SSS1 |
| InChI | 1/S4/c1-2-4-3-1 |
| InChI_3D | 1S/S4/c1-2-4-3-1 |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2,3,4)/rA:4nSSSS/rB:s1;s1;s2s3;/rC:;0,1,0;1,0,0;1,1,0; |
| Duplicates | ChEBI33401 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33401.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33401.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33401.sdf |