| Formula | C2H6S |
| MW | 62.13 |
| InChIKey | QMMFVYPAHWMCMS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.92 |
| logP | 0.9792 |
| PSA | 25.3 |
| MR | 19.319 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -6.72105 |
| PM7_Total_Energy_ev | -503.50527 |
| PM7_Electronic_Energy_ev | -1516.64011 |
| PM7_Dipole_Debye | 1.85111 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -8.421 |
| PM7_LUMO_Energy_ev | 0.226 |
| PM7_COSMO_Area_square_ang | 101.4 |
| PM7_COSMO_Volue_cubic_ang | 86.86 |
| PM7_Electron_Affinity_ev | -0.226 |
| PM7_Ionization_Energy_ev | 8.421 |
| PM7_Energy_Gap_ev | 8.647 |
| PM7_Global_Hardness_ev | 4.3235 |
| PM7_Global_Softness_ev | 0.23129409043598936 |
| PM7_Chemical_Potential_ev | -4.0975 |
| PM7_Electronigativity_ev | 4.0975 |
| PM7_Back_Donation_Energy_ev | -1.080875 |
| PM7_Electrophilicity_ev | 1.9416567884815543 |
| OPENEYE_Name | methylsulfanylmethane |
| SMILES | CSC |
| Canonical_SMILES | CSC |
| InChI | 1/C2H6S/c1-3-2/h1-2H3 |
| InChI_3D | 1S/C2H6S/c1-3-2/h1-2H3 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:9nCCSHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0; |
| Duplicates | ChEBI17437 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17437.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17437.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17437.sdf |