Chemical : (2-Isothiocyanato-2-methylpropyl)benzene
Casrn : 65068-82-8 |
MolName : (2-Isothiocyanato-2-methylpropyl)benzene |
MolecularFormula : C11H13NS |
Smiles : CC(C)(Cc1ccccc1)N=C=S |
InChI : InChI=1S/C11H13NS/c1-11(2,12-9-13)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3 |
InChIK : GGVWEPALVAYPRK-UHFFFAOYSA-N |
CanonicalSyTyLFy : a67428df6a3d0bd7 |
TotalMolweight : 191.297 |
Molweight : 191.297 |
MonoisotopicMass : 191.076869 |
CLogP : 4.181 |
CLogS : -3.045 |
H Acceptors : 1 |
TotalSurfaceArea : 167.23 |
Relative PSA : 0.23626 |
PolarSurfaceArea : 44.45 |
Druglikeness : -3.2015 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : isocyanate type |
Shape Index : 0.69231 |
Molecula Flexibility : 0.62105 |
Molecular Complexity : 0.52258 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |