| Formula | HOS |
| MW | 49.07 |
| InChIKey | RVEZZJVBDQCTEF-XUWOPIJTNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.91 |
| logP | 0.3892 |
| PSA | 59.03 |
| MR | 11.6148 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.44895 |
| PM7_Total_Energy_ev | -485.64023 |
| PM7_Electronic_Energy_ev | -822.23062 |
| PM7_Dipole_Debye | 3.36199 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -1.813 |
| PM7_LUMO_Energy_ev | 6.837 |
| PM7_COSMO_Area_square_ang | 70.51 |
| PM7_COSMO_Volue_cubic_ang | 53.15 |
| PM7_Electron_Affinity_ev | -6.837 |
| PM7_Ionization_Energy_ev | 1.813 |
| PM7_Energy_Gap_ev | 8.65 |
| PM7_Global_Hardness_ev | 4.325 |
| PM7_Global_Softness_ev | 0.23121387283236994 |
| PM7_Chemical_Potential_ev | 2.512 |
| PM7_Electronigativity_ev | -2.512 |
| PM7_Back_Donation_Energy_ev | -1.08125 |
| PM7_Electrophilicity_ev | 0.7294964161849711 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]S |
| Canonical_SMILES | OS |
| InChI | 1/H2OS/c1-2/h1-2H/p-1/fHOS/h1h/q-1 |
| InChI_3D | 1S/H2OS/c1-2/h1-2H |
| AuxInfo | 1/1/N:1,2/F:m/rA:3nO-SH/rB:s1;s2;/rC:;1,0,0;1.25,.433,0; |
| Duplicates | ChEBI37859 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37859.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37859.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37859.sdf |