| Formula | CH3NS2 |
| MW | 93.16 |
| InChIKey | DKVNPHBNOWQYFE-AHTNDGLTNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.4 |
| logP | 0.8805 |
| PSA | 101.45 |
| MR | 26.3697 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 35.64494 |
| PM7_Total_Energy_ev | -702.20097 |
| PM7_Electronic_Energy_ev | -2026.98082 |
| PM7_Dipole_Debye | 3.66594 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.569 |
| PM7_LUMO_Energy_ev | -1.521 |
| PM7_COSMO_Area_square_ang | 114.03 |
| PM7_COSMO_Volue_cubic_ang | 102.27 |
| PM7_Electron_Affinity_ev | 1.521 |
| PM7_Ionization_Energy_ev | 9.569 |
| PM7_Energy_Gap_ev | 8.048 |
| PM7_Global_Hardness_ev | 4.024 |
| PM7_Global_Softness_ev | 0.2485089463220676 |
| PM7_Chemical_Potential_ev | -5.545 |
| PM7_Electronigativity_ev | 5.545 |
| PM7_Back_Donation_Energy_ev | -1.006 |
| PM7_Electrophilicity_ev | 3.8204553926441354 |
| OPENEYE_Name | iminomethanedithiol |
| SMILES | C(=N)(S)S |
| Canonical_SMILES | SC(=N)S |
| InChI | 1/CH3NS2/c2-1(3)4/h(H3,2,3,4)/f/h2-4H |
| InChI_3D | 1S/CH3NS2/c2-1(3)4/h(H3,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:7nCNSSHHH/rB:d1;s1;s1;s2;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.25,.433,0;-.25,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI189085_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189085_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189085_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189085_t0.sdf |