Chemical : (1R,2R)-1-Iodo-2-isothiocyanatocyclopentane
Casrn : 88141-99-5 |
MolName : (1R,2R)-1-Iodo-2-isothiocyanatocyclopentane |
MolecularFormula : C6H8NIS |
Smiles : S=C=N[C@H](CCC1)[C@@H]1I |
InChI : InChI=1S/C6H8INS/c7-5-2-1-3-6(5)8-4-9/h5-6H,1-3H2/t5-,6-/m1/s1 |
InChIK : RKHPAGJRMGKXIM-PHDIDXHHSA-N |
CanonicalSyTyLFy : feecdf1fb988e7f5 |
TotalMolweight : 253.103 |
Molweight : 253.103 |
MonoisotopicMass : 252.942217 |
CLogP : 3.475 |
CLogS : -2.477 |
H Acceptors : 1 |
TotalSurfaceArea : 137.84 |
Relative PSA : 0.28664 |
PolarSurfaceArea : 44.45 |
Druglikeness : -6.3879 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide; |
Shape Index : 0.66667 |
Molecula Flexibility : 0.064639 |
Molecular Complexity : 0.74893 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |