| Formula | H2OS |
| MW | 50.08 |
| InChIKey | RVEZZJVBDQCTEF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.24 |
| logP | 0.3892 |
| PSA | 59.03 |
| MR | 11.6148 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -32.16283 |
| PM7_Total_Energy_ev | -498.61001 |
| PM7_Electronic_Energy_ev | -939.6066 |
| PM7_Dipole_Debye | 1.96478 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.969 |
| PM7_LUMO_Energy_ev | -0.63 |
| PM7_COSMO_Area_square_ang | 72.94 |
| PM7_COSMO_Volue_cubic_ang | 55.34 |
| PM7_Electron_Affinity_ev | 0.63 |
| PM7_Ionization_Energy_ev | 8.969 |
| PM7_Energy_Gap_ev | 8.339 |
| PM7_Global_Hardness_ev | 4.1695 |
| PM7_Global_Softness_ev | 0.2398369109005876 |
| PM7_Chemical_Potential_ev | -4.7995 |
| PM7_Electronigativity_ev | 4.7995 |
| PM7_Back_Donation_Energy_ev | -1.042375 |
| PM7_Electrophilicity_ev | 2.762345634968222 |
| OPENEYE_Name | sulfanol |
| SMILES | OS |
| Canonical_SMILES | OS |
| InChI | 1/H2OS/c1-2/h1-2H |
| InChI_3D | 1S/H2OS/c1-2/h1-2H |
| AuxInfo | 1/0/N:1,2/rA:4nOSHH/rB:s1;s1;s2;/rC:;1,0,0;-.25,-.433,0;1.25,.433,0; |
| Duplicates | ChEBI29824_s0;ChEBI37858 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29824_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29824_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29824_s0.sdf |