| Formula | C3H3NS |
| MW | 85.12 |
| InChIKey | FZWLAAWBMGSTSO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.73 |
| logP | 1.1431 |
| PSA | 41.13 |
| MR | 22.114 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 40.85799 |
| PM7_Total_Energy_ev | -771.13365 |
| PM7_Electronic_Energy_ev | -2538.91078 |
| PM7_Dipole_Debye | 2.25212 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.711 |
| PM7_LUMO_Energy_ev | -0.893 |
| PM7_COSMO_Area_square_ang | 108.89 |
| PM7_COSMO_Volue_cubic_ang | 96.92 |
| PM7_Electron_Affinity_ev | 0.893 |
| PM7_Ionization_Energy_ev | 9.711 |
| PM7_Energy_Gap_ev | 8.818 |
| PM7_Global_Hardness_ev | 4.409 |
| PM7_Global_Softness_ev | 0.22680880018144703 |
| PM7_Chemical_Potential_ev | -5.302 |
| PM7_Electronigativity_ev | 5.302 |
| PM7_Back_Donation_Energy_ev | -1.10225 |
| PM7_Electrophilicity_ev | 3.1879342254479472 |
| OPENEYE_Name | thiazole |
| SMILES | c1cscn1 |
| Canonical_SMILES | c1nccs1 |
| InChI | 1/C3H3NS/c1-2-5-3-4-1/h1-3H |
| InChI_3D | 1S/C3H3NS/c1-2-5-3-4-1/h1-3H |
| AuxInfo | 1/0/N:1,2,3,4,5/rA:8nCCCNSHHH/rB:d1;;s1d3;s2s3;s1;s2;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0; |
| Duplicates | ChEBI43732 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43732.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43732.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43732.sdf |