| Formula | Cl2S2 |
| MW | 135.03 |
| InChIKey | PXJJSXABGXMUSU-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| 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 | 3.19 |
| logP | 2.6754 |
| PSA | 50.6 |
| MR | 26.888 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 2.05298 |
| PM7_Total_Energy_ev | -886.98237 |
| PM7_Electronic_Energy_ev | -2114.01229 |
| PM7_Dipole_Debye | 1.81646 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -9.955 |
| PM7_LUMO_Energy_ev | -2.225 |
| PM7_COSMO_Area_square_ang | 126.46 |
| PM7_COSMO_Volue_cubic_ang | 118.18 |
| PM7_Electron_Affinity_ev | 2.225 |
| PM7_Ionization_Energy_ev | 9.955 |
| PM7_Energy_Gap_ev | 7.73 |
| PM7_Global_Hardness_ev | 3.865 |
| PM7_Global_Softness_ev | 0.258732212160414 |
| PM7_Chemical_Potential_ev | -6.09 |
| PM7_Electronigativity_ev | 6.09 |
| PM7_Back_Donation_Energy_ev | -0.96625 |
| PM7_Electrophilicity_ev | 4.797943078913325 |
| OPENEYE_Name | chlorosulfanyl thiohypochlorite |
| SMILES | S(SCl)Cl |
| Canonical_SMILES | ClSSCl |
| InChI | 1/Cl2S2/c1-3-4-2 |
| InChI_3D | 1S/Cl2S2/c1-3-4-2 |
| AuxInfo | 1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:4nSSClCl/rB:s1;s1;s2;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0; |
| Duplicates | DB14647 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14647.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14647.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14647.sdf |