Chemical : (1-Isothiocyanatoethenyl)benzene
Casrn : 87656-61-9 |
MolName : (1-Isothiocyanatoethenyl)benzene |
MolecularFormula : C9H7NS |
Smiles : C=C(c1ccccc1)N=C=S |
InChI : InChI=1S/C9H7NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6H,1H2 |
InChIK : HLPLXKDGJIKQGQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : f23467793fab894c |
TotalMolweight : 161.228 |
Molweight : 161.228 |
MonoisotopicMass : 161.029919 |
CLogP : 3.6061 |
CLogS : -2.9 |
H Acceptors : 1 |
TotalSurfaceArea : 141.29 |
Relative PSA : 0.27964 |
PolarSurfaceArea : 44.45 |
Druglikeness : -9.0145 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : isocyanate type |
Shape Index : 0.72727 |
Molecula Flexibility : 0.59345 |
Molecular Complexity : 0.57807 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |