| Formula | CH2O2S |
| MW | 78.09 |
| InChIKey | HDFRDWFLWVCOGP-QEZKKOIZNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.03 |
| logP | 0.5942 |
| PSA | 76.1 |
| MR | 17.0108 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -75.70934 |
| PM7_Total_Energy_ev | -917.10982 |
| PM7_Electronic_Energy_ev | -2362.94352 |
| PM7_Dipole_Debye | 3.01039 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.292 |
| PM7_LUMO_Energy_ev | -1.918 |
| PM7_COSMO_Area_square_ang | 95.89 |
| PM7_COSMO_Volue_cubic_ang | 80.05 |
| PM7_Electron_Affinity_ev | 1.918 |
| PM7_Ionization_Energy_ev | 10.292 |
| PM7_Energy_Gap_ev | 8.374 |
| PM7_Global_Hardness_ev | 4.187 |
| PM7_Global_Softness_ev | 0.23883448770002388 |
| PM7_Chemical_Potential_ev | -6.105 |
| PM7_Electronigativity_ev | 6.105 |
| PM7_Back_Donation_Energy_ev | -1.04675 |
| PM7_Electrophilicity_ev | 4.450803080964891 |
| OPENEYE_Name | carbonothioic O,S-acid |
| SMILES | C(=O)(O)S |
| Canonical_SMILES | OC(=O)S |
| InChI | 1/CH2O2S/c2-1(3)4/h4H,(H,2,3)/f/h2H |
| InChI_3D | 1S/CH2O2S/c2-1(3)4/h4H,(H,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(2,3)/F:1,3,2,4/rA:6nCOOSHH/rB:d1;s1;s1;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-.25,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI36959 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36959.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36959.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36959.sdf |