| Formula | COS2 |
| MW | 92.13 |
| InChIKey | SKOLWUPSYHWYAM-SHPKIFSKNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| 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 | 1.22 |
| logP | 0.966 |
| PSA | 94.67 |
| MR | 23.368 |
| ABS | 0.85 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -28.89494 |
| PM7_Total_Energy_ev | -771.95132 |
| PM7_Electronic_Energy_ev | -1816.45626 |
| PM7_Dipole_Debye | 1.30833 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | 0.739 |
| PM7_LUMO_Energy_ev | 9.081 |
| PM7_COSMO_Area_square_ang | 110.1 |
| PM7_COSMO_Volue_cubic_ang | 96.73 |
| PM7_Electron_Affinity_ev | -9.081 |
| PM7_Ionization_Energy_ev | -0.739 |
| PM7_Energy_Gap_ev | 8.342 |
| PM7_Global_Hardness_ev | 4.171 |
| PM7_Global_Softness_ev | 0.2397506593143131 |
| PM7_Chemical_Potential_ev | 4.91 |
| PM7_Electronigativity_ev | -4.91 |
| PM7_Back_Donation_Energy_ev | -1.04275 |
| PM7_Electrophilicity_ev | 2.889966434907696 |
| OPENEYE_Name | oxomethanedithiolate |
| SMILES | C(=O)([S-])[S-] |
| Canonical_SMILES | SC(=O)S |
| InChI | 1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/p-2/fCOS2/q-2 |
| InChI_3D | 1S/CH2OS2/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:4nCOS-S-/rB:d1;s1;s1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | ChEBI36965_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36965_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36965_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36965_t1.sdf |