| Formula | C3H3NS |
| MW | 85.12 |
| InChIKey | ZLTPDFXIESTBQG-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 | 1.07 |
| logP | 1.1431 |
| PSA | 41.13 |
| MR | 22.114 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 43.84658 |
| PM7_Total_Energy_ev | -771.00376 |
| PM7_Electronic_Energy_ev | -2535.34481 |
| PM7_Dipole_Debye | 2.48596 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.346 |
| PM7_LUMO_Energy_ev | -0.678 |
| PM7_COSMO_Area_square_ang | 108.55 |
| PM7_COSMO_Volue_cubic_ang | 97.02 |
| PM7_Electron_Affinity_ev | 0.678 |
| PM7_Ionization_Energy_ev | 9.346 |
| PM7_Energy_Gap_ev | 8.668 |
| PM7_Global_Hardness_ev | 4.334 |
| PM7_Global_Softness_ev | 0.23073373327180433 |
| PM7_Chemical_Potential_ev | -5.012 |
| PM7_Electronigativity_ev | 5.012 |
| PM7_Back_Donation_Energy_ev | -1.0835 |
| PM7_Electrophilicity_ev | 2.898032302722658 |
| OPENEYE_Name | isothiazole |
| SMILES | c1cnsc1 |
| Canonical_SMILES | c1ccns1 |
| InChI | 1/C3H3NS/c1-2-4-5-3-1/h1-3H |
| InChI_3D | 1S/C3H3NS/c1-2-4-5-3-1/h1-3H |
| AuxInfo | 1/0/N:1,2,3,4,5/rA:8nCCCNSHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0; |
| Duplicates | ChEBI35600 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35600.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35600.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35600.sdf |