| Formula | CH4S |
| MW | 48.1 |
| InChIKey | LSDPWZHWYPCBBB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.63 |
| logP | 0.546 |
| PSA | 38.8 |
| MR | 14.85 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -4.63925 |
| PM7_Total_Energy_ev | -353.66162 |
| PM7_Electronic_Energy_ev | -838.38261 |
| PM7_Dipole_Debye | 1.9219 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -8.853 |
| PM7_LUMO_Energy_ev | -0.264 |
| PM7_COSMO_Area_square_ang | 82.26 |
| PM7_COSMO_Volue_cubic_ang | 65.72 |
| PM7_Electron_Affinity_ev | 0.264 |
| PM7_Ionization_Energy_ev | 8.853 |
| PM7_Energy_Gap_ev | 8.589 |
| PM7_Global_Hardness_ev | 4.2945 |
| PM7_Global_Softness_ev | 0.23285597857724996 |
| PM7_Chemical_Potential_ev | -4.5585 |
| PM7_Electronigativity_ev | 4.5585 |
| PM7_Back_Donation_Energy_ev | -1.073625 |
| PM7_Electrophilicity_ev | 2.41936456514146 |
| OPENEYE_Name | methanethiol |
| SMILES | CS |
| Canonical_SMILES | CS |
| InChI | 1/CH4S/c1-2/h2H,1H3 |
| InChI_3D | 1S/CH4S/c1-2/h2H,1H3 |
| AuxInfo | 1/0/N:1,2/rA:6nCSHHHH/rB:s1;s1;s1;s1;s2;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,1.25,0; |
| Duplicates | ChEBI16007 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16007.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16007.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16007.sdf |