| Formula | C2H2S |
| MW | 58.1 |
| InChIKey | JTQAPFZZCXWQNQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| 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 | 0.26 |
| logP | 1.2044 |
| PSA | 25.3 |
| MR | 16.731 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 77.18687 |
| PM7_Total_Energy_ev | -446.55544 |
| PM7_Electronic_Energy_ev | -1105.76998 |
| PM7_Dipole_Debye | 1.54566 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -8.353 |
| PM7_LUMO_Energy_ev | -0.487 |
| PM7_COSMO_Area_square_ang | 87.2 |
| PM7_COSMO_Volue_cubic_ang | 72.01 |
| PM7_Electron_Affinity_ev | 0.487 |
| PM7_Ionization_Energy_ev | 8.353 |
| PM7_Energy_Gap_ev | 7.866 |
| PM7_Global_Hardness_ev | 3.933 |
| PM7_Global_Softness_ev | 0.25425883549453343 |
| PM7_Chemical_Potential_ev | -4.42 |
| PM7_Electronigativity_ev | 4.42 |
| PM7_Back_Donation_Energy_ev | -0.98325 |
| PM7_Electrophilicity_ev | 2.4836511568777015 |
| OPENEYE_Name | thiirene |
| SMILES | C1=CS1 |
| Canonical_SMILES | C1=CS1 |
| InChI | 1/C2H2S/c1-2-3-1/h1-2H |
| InChI_3D | 1S/C2H2S/c1-2-3-1/h1-2H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:5nCCSHH/rB:d1;s1s2;s1;s2;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.4329,-.2502,0; |
| Duplicates | ChEBI30976 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30976.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30976.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30976.sdf |