Chemical : (2S)-2-[(Thiophen-2-yl)methyl]piperazine
Casrn : 612502-37-1 |
MolName : (2S)-2-[(Thiophen-2-yl)methyl]piperazine |
MolecularFormula : C9H14N2S |
Smiles : C([C@@H]1NCCNC1)c1cccs1 |
InChI : InChI=1S/C9H14N2S/c1-2-9(12-5-1)6-8-7-10-3-4-11-8/h1-2,5,8,10-11H,3-4,6-7H2/t8-/m0/s1 |
InChIK : XDWWJVNQTBXJJF-QMMMGPOBSA-N |
CanonicalSyTyLFy : 71ee21a6b479357e |
TotalMolweight : 182.29 |
Molweight : 182.29 |
MonoisotopicMass : 182.087768 |
CLogP : 1.0702 |
CLogS : -1.623 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 146.16 |
Relative PSA : 0.29611 |
PolarSurfaceArea : 52.3 |
Druglikeness : 4.2388 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52426 |
Molecular Complexity : 0.62687 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 7 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |