| Formula | C2H4OS |
| MW | 76.11 |
| InChIKey | DUYAAUVXQSMXQP-JLSKMEETNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.59 |
| logP | 0.4627 |
| PSA | 55.87 |
| MR | 19.857 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -41.2145 |
| PM7_Total_Energy_ev | -771.85687 |
| PM7_Electronic_Energy_ev | -2214.16519 |
| PM7_Dipole_Debye | 3.98065 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.761 |
| PM7_LUMO_Energy_ev | -1.108 |
| PM7_COSMO_Area_square_ang | 105.92 |
| PM7_COSMO_Volue_cubic_ang | 91.8 |
| PM7_Electron_Affinity_ev | 1.108 |
| PM7_Ionization_Energy_ev | 9.761 |
| PM7_Energy_Gap_ev | 8.653 |
| PM7_Global_Hardness_ev | 4.3265 |
| PM7_Global_Softness_ev | 0.23113371085172774 |
| PM7_Chemical_Potential_ev | -5.4345 |
| PM7_Electronigativity_ev | 5.4345 |
| PM7_Back_Donation_Energy_ev | -1.081625 |
| PM7_Electrophilicity_ev | 3.413127267999538 |
| OPENEYE_Name | ethanethioic S-acid |
| SMILES | C(=O)(C)S |
| Canonical_SMILES | CC(=O)S |
| InChI | 1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h4H |
| InChI_3D | 1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) |
| AuxInfo | 1/1/N:2,1,3,4/F:m/rA:8nCCOSHHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI16555 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16555.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16555.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16555.sdf |