| Formula | C2H2ClNS |
| MW | 107.56 |
| InChIKey | UXUCVNXUWOLPRU-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 | 1 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.51 |
| logP | 1.39698 |
| PSA | 49.09 |
| MR | 23.864 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 30.49095 |
| PM7_Total_Energy_ev | -901.64245 |
| PM7_Electronic_Energy_ev | -2575.17703 |
| PM7_Dipole_Debye | 1.54741 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.755 |
| PM7_LUMO_Energy_ev | -1.373 |
| PM7_COSMO_Area_square_ang | 126.93 |
| PM7_COSMO_Volue_cubic_ang | 114.51 |
| PM7_Electron_Affinity_ev | 1.373 |
| PM7_Ionization_Energy_ev | 9.755 |
| PM7_Energy_Gap_ev | 8.382 |
| PM7_Global_Hardness_ev | 4.191 |
| PM7_Global_Softness_ev | 0.23860653781913624 |
| PM7_Chemical_Potential_ev | -5.564 |
| PM7_Electronigativity_ev | 5.564 |
| PM7_Back_Donation_Energy_ev | -1.04775 |
| PM7_Electrophilicity_ev | 3.6934020520162254 |
| OPENEYE_Name | chloromethyl thiocyanate |
| SMILES | C(#N)SCCl |
| Canonical_SMILES | ClCSC#N |
| InChI | 1/C2H2ClNS/c3-1-5-2-4/h1H2 |
| InChI_3D | 1S/C2H2ClNS/c3-1-5-2-4/h1H2 |
| AuxInfo | 1/0/N:2,1,5,3,4/rA:7nCCNSClHH/rB:;t1;s1s2;s2;s2;s2;/rC:;-1.5,-.866,0;1,0,0;-1,0,0;-2,-1.7321,0;-1.933,-.616,0;-1.067,-1.116,0; |
| Duplicates | ChEBI192414 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192414.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192414.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192414.sdf |