| Formula | C2H6OS |
| MW | 78.13 |
| InChIKey | DGVVWUTYPXICAM-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 4 |
| 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 | -0.37 |
| logP | -0.0915 |
| PSA | 59.03 |
| MR | 20.8188 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -44.94677 |
| PM7_Total_Energy_ev | -798.67107 |
| PM7_Electronic_Energy_ev | -2488.75783 |
| PM7_Dipole_Debye | 2.55466 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.792 |
| PM7_LUMO_Energy_ev | -0.218 |
| PM7_COSMO_Area_square_ang | 111.83 |
| PM7_COSMO_Volue_cubic_ang | 98.46 |
| PM7_Electron_Affinity_ev | 0.218 |
| PM7_Ionization_Energy_ev | 8.792 |
| PM7_Energy_Gap_ev | 8.574 |
| PM7_Global_Hardness_ev | 4.287 |
| PM7_Global_Softness_ev | 0.2332633543270352 |
| PM7_Chemical_Potential_ev | -4.505 |
| PM7_Electronigativity_ev | 4.505 |
| PM7_Back_Donation_Energy_ev | -1.07175 |
| PM7_Electrophilicity_ev | 2.367042803825519 |
| OPENEYE_Name | 2-sulfanylethanol |
| SMILES | C(CS)O |
| Canonical_SMILES | OCCS |
| InChI | 1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 |
| InChI_3D | 1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 |
| AuxInfo | 1/0/N:1,2,3,4/rA:10nCCOSHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2.25,.433,0; |
| Duplicates | DB03345 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03345.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03345.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03345.sdf |