| Formula | C2H6S |
| MW | 62.13 |
| InChIKey | DNJIEGIFACGWOD-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 | 1 |
| Unbranched_Chain | 3 |
| 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 | 1.02 |
| logP | 0.9361 |
| PSA | 38.8 |
| MR | 19.657 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -10.68383 |
| PM7_Total_Energy_ev | -503.67893 |
| PM7_Electronic_Energy_ev | -1537.73439 |
| PM7_Dipole_Debye | 2.09815 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.855 |
| PM7_LUMO_Energy_ev | -0.261 |
| PM7_COSMO_Area_square_ang | 101.58 |
| PM7_COSMO_Volue_cubic_ang | 87.09 |
| PM7_Electron_Affinity_ev | 0.261 |
| PM7_Ionization_Energy_ev | 8.855 |
| PM7_Energy_Gap_ev | 8.594 |
| PM7_Global_Hardness_ev | 4.297 |
| PM7_Global_Softness_ev | 0.23272050267628577 |
| PM7_Chemical_Potential_ev | -4.558 |
| PM7_Electronigativity_ev | 4.558 |
| PM7_Back_Donation_Energy_ev | -1.07425 |
| PM7_Electrophilicity_ev | 2.4174265766814056 |
| OPENEYE_Name | ethanethiol |
| SMILES | CCS |
| Canonical_SMILES | CCS |
| InChI | 1/C2H6S/c1-2-3/h3H,2H2,1H3 |
| InChI_3D | 1S/C2H6S/c1-2-3/h3H,2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:9nCCSHHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;s3;/rC:;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,2.25,0; |
| Duplicates | ChEBI46511 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46511.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46511.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46511.sdf |