Chemical : (2-Isothiocyanatooctan-2-yl)benzene
Casrn : 919474-64-9 |
MolName : (2-Isothiocyanatooctan-2-yl)benzene |
MolecularFormula : C15H21NS |
Smiles : CCCCCCC(C)(c1ccccc1)N=C=S |
InChI : InChI=1S/C15H21NS/c1-3-4-5-9-12-15(2,16-13-17)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12H2,1-2H3/t15-/m0/s1 |
InChIK : FJKMKWVRAJODNZ-HNNXBMFYSA-N |
CanonicalSyTyLFy : 82f9cfbba1b70a20 |
TotalMolweight : 247.405 |
Molweight : 247.405 |
MonoisotopicMass : 247.139469 |
CLogP : 6.1562 |
CLogS : -4.281 |
H Acceptors : 1 |
TotalSurfaceArea : 222.27 |
Relative PSA : 0.17776 |
PolarSurfaceArea : 44.45 |
Druglikeness : -17.86 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : isocyanate type |
Shape Index : 0.64706 |
Molecula Flexibility : 0.63057 |
Molecular Complexity : 0.61678 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |