| Formula | C2H3NS |
| MW | 73.11 |
| InChIKey | FJCAOLMXSYNCIW-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.76 |
| logP | 0.91038 |
| PSA | 62.59 |
| MR | 20.463 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 42.17505 |
| PM7_Total_Energy_ev | -647.97147 |
| PM7_Electronic_Energy_ev | -1799.1272 |
| PM7_Dipole_Debye | 5.7203 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -8.456 |
| PM7_LUMO_Energy_ev | -0.491 |
| PM7_COSMO_Area_square_ang | 111.42 |
| PM7_COSMO_Volue_cubic_ang | 92.32 |
| PM7_Electron_Affinity_ev | 0.491 |
| PM7_Ionization_Energy_ev | 8.456 |
| PM7_Energy_Gap_ev | 7.965 |
| PM7_Global_Hardness_ev | 3.9825 |
| PM7_Global_Softness_ev | 0.25109855618330196 |
| PM7_Chemical_Potential_ev | -4.4735 |
| PM7_Electronigativity_ev | 4.4735 |
| PM7_Back_Donation_Energy_ev | -0.995625 |
| PM7_Electrophilicity_ev | 2.512517545511613 |
| OPENEYE_Name | ~{N}-sulfidoacetonitrilium |
| SMILES | C(#[N+][S-])C |
| Canonical_SMILES | CC#[N]S |
| InChI | 1/C2H3NS/c1-2-3-4/h1H3 |
| InChI_3D | 1S/C2H4NS/c1-2-3-4/h4H,1H3 |
| AuxInfo | 1/0/N:2,1,3,4/CRV:3.5/rA:7nCCN+S-HHH/rB:s1;t1;s3;s2;s2;s2;/rC:;1,0,0;-1,0,0;-2,0,0;1,.5,0;1.5,0,0;1,-.5,0; |
| Duplicates | ChEBI47842_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t0.sdf |