| Formula | C2H4S |
| MW | 60.11 |
| InChIKey | VOVUARRWDCVURC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 7 |
| 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 | 0.35 |
| logP | 0.7332 |
| PSA | 25.3 |
| MR | 17.205 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 32.54051 |
| PM7_Total_Energy_ev | -475.14982 |
| PM7_Electronic_Energy_ev | -1345.99386 |
| PM7_Dipole_Debye | 1.20407 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -8.828 |
| PM7_LUMO_Energy_ev | -0.531 |
| PM7_COSMO_Area_square_ang | 92.44 |
| PM7_COSMO_Volue_cubic_ang | 77.23 |
| PM7_Electron_Affinity_ev | 0.531 |
| PM7_Ionization_Energy_ev | 8.828 |
| PM7_Energy_Gap_ev | 8.297 |
| PM7_Global_Hardness_ev | 4.1485 |
| PM7_Global_Softness_ev | 0.2410509822827528 |
| PM7_Chemical_Potential_ev | -4.6795 |
| PM7_Electronigativity_ev | 4.6795 |
| PM7_Back_Donation_Energy_ev | -1.037125 |
| PM7_Electrophilicity_ev | 2.6392334880077137 |
| OPENEYE_Name | thiirane |
| SMILES | C1CS1 |
| Canonical_SMILES | S1CC1 |
| InChI | 1/C2H4S/c1-2-3-1/h1-2H2 |
| InChI_3D | 1S/C2H4S/c1-2-3-1/h1-2H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:7nCCSHHHH/rB:s1;s1s2;s1;s1;s2;s2;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0; |
| Duplicates | ChEBI30977 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30977.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30977.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30977.sdf |