| Formula | CH4OS |
| MW | 64.1 |
| InChIKey | VLGWYKOEXANHJT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.05 |
| logP | 0.8224 |
| PSA | 45.53 |
| MR | 16.0838 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -37.02527 |
| PM7_Total_Energy_ev | -648.57665 |
| PM7_Electronic_Energy_ev | -1629.66887 |
| PM7_Dipole_Debye | 2.06243 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.513 |
| PM7_LUMO_Energy_ev | -0.225 |
| PM7_COSMO_Area_square_ang | 93.13 |
| PM7_COSMO_Volue_cubic_ang | 77.19 |
| PM7_Electron_Affinity_ev | 0.225 |
| PM7_Ionization_Energy_ev | 8.513 |
| PM7_Energy_Gap_ev | 8.288 |
| PM7_Global_Hardness_ev | 4.144 |
| PM7_Global_Softness_ev | 0.2413127413127413 |
| PM7_Chemical_Potential_ev | -4.369 |
| PM7_Electronigativity_ev | 4.369 |
| PM7_Back_Donation_Energy_ev | -1.036 |
| PM7_Electrophilicity_ev | 2.303108228764479 |
| OPENEYE_Name | hydroxysulfanylmethane |
| SMILES | CSO |
| Canonical_SMILES | CSO |
| InChI | 1/CH4OS/c1-3-2/h2H,1H3 |
| InChI_3D | 1S/CH4OS/c1-3-2/h2H,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:7nCOSHHHH/rB:;s1s2;s1;s1;s1;s2;/rC:;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.866,2,0; |
| Duplicates | ChEBI48272 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48272.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48272.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48272.sdf |