| Formula | H2S5 |
| MW | 162.32 |
| InChIKey | FBNHIFPJXGPDIP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.29 |
| logP | 2.7056 |
| PSA | 153.5 |
| MR | 40.745 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 10.82963 |
| PM7_Total_Energy_ev | -911.36578 |
| PM7_Electronic_Energy_ev | -2771.59798 |
| PM7_Dipole_Debye | 2.12976 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.15 |
| PM7_LUMO_Energy_ev | -1.967 |
| PM7_COSMO_Area_square_ang | 157.08 |
| PM7_COSMO_Volue_cubic_ang | 158.46 |
| PM7_Electron_Affinity_ev | 1.967 |
| PM7_Ionization_Energy_ev | 9.15 |
| PM7_Energy_Gap_ev | 7.183 |
| PM7_Global_Hardness_ev | 3.5915 |
| PM7_Global_Softness_ev | 0.27843519420854795 |
| PM7_Chemical_Potential_ev | -5.5585 |
| PM7_Electronigativity_ev | 5.5585 |
| PM7_Back_Donation_Energy_ev | -0.897875 |
| PM7_Electrophilicity_ev | 4.301395273562578 |
| OPENEYE_Name | BLAH |
| SMILES | SSSSS |
| Canonical_SMILES | SSSSS |
| InChI | 1/H2S5/c1-3-5-4-2/h1-2H |
| InChI_3D | 1S/H2S5/c1-3-5-4-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:7nSSSSSHH/rB:;s1;s2;s3s4;s1;s2;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;1.5,.866,0;-.25,-.433,0;3.5,1.7321,0; |
| Duplicates | ChEBI50374 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50374.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50374.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50374.sdf |