| Formula | Cl2OS |
| MW | 118.97 |
| InChIKey | FYSNRJHAOHDILO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.19 |
| logP | 1.9084 |
| PSA | 36.28 |
| MR | 19.9835 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.1088 |
| PM7_Total_Energy_ev | -1005.28872 |
| PM7_Electronic_Energy_ev | -2400.74628 |
| PM7_Dipole_Debye | 3.83904 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.725 |
| PM7_LUMO_Energy_ev | -1.786 |
| PM7_COSMO_Area_square_ang | 110.33 |
| PM7_COSMO_Volue_cubic_ang | 97.99 |
| PM7_Electron_Affinity_ev | 1.786 |
| PM7_Ionization_Energy_ev | 10.725 |
| PM7_Energy_Gap_ev | 8.939 |
| PM7_Global_Hardness_ev | 4.4695 |
| PM7_Global_Softness_ev | 0.22373867322966776 |
| PM7_Chemical_Potential_ev | -6.2555 |
| PM7_Electronigativity_ev | 6.2555 |
| PM7_Back_Donation_Energy_ev | -1.117375 |
| PM7_Electrophilicity_ev | 4.377590362456651 |
| OPENEYE_Name | thionyl chloride |
| SMILES | O=S(Cl)Cl |
| Canonical_SMILES | ClS(=O)Cl |
| InChI | 1/Cl2OS/c1-4(2)3 |
| InChI_3D | 1S/Cl2OS/c1-4(2)3 |
| AuxInfo | 1/0/N:3,4,1,2/E:(1,2)/rA:4nOSClCl/rB:d1;s2;s2;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0; |
| Duplicates | ChEBI29290 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29290.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29290.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29290.sdf |