| Formula | CHNS |
| MW | 59.09 |
| InChIKey | ZMZDMBWJUHKJPS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.36 |
| logP | 0.39728 |
| PSA | 62.59 |
| MR | 14.599 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 31.8764 |
| PM7_Total_Energy_ev | -498.66924 |
| PM7_Electronic_Energy_ev | -1078.58958 |
| PM7_Dipole_Debye | 3.14406 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.874 |
| PM7_LUMO_Energy_ev | -1.44 |
| PM7_COSMO_Area_square_ang | 87.53 |
| PM7_COSMO_Volue_cubic_ang | 70.25 |
| PM7_Electron_Affinity_ev | 1.44 |
| PM7_Ionization_Energy_ev | 9.874 |
| PM7_Energy_Gap_ev | 8.434 |
| PM7_Global_Hardness_ev | 4.217 |
| PM7_Global_Softness_ev | 0.23713540431586436 |
| PM7_Chemical_Potential_ev | -5.657 |
| PM7_Electronigativity_ev | 5.657 |
| PM7_Back_Donation_Energy_ev | -1.05425 |
| PM7_Electrophilicity_ev | 3.794361987194688 |
| OPENEYE_Name | thiocyanic acid |
| SMILES | C(#N)S |
| Canonical_SMILES | SC#N |
| InChI | 1/CHNS/c2-1-3/h3H |
| InChI_3D | 1S/CHNS/c2-1-3/h3H |
| AuxInfo | 1/0/N:1,2,3/rA:4nCNSH/rB:t1;s1;s3;/rC:;1,0,0;-1,0,0;-1.25,-.433,0; |
| Duplicates | ChEBI18022;ChEBI29200;ChEBI29425_s0;ChEBI30951_m1;ChEBI30952_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18022.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18022.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18022.sdf |