Chemical : (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile
Casrn : 127311-94-8 |
MolName : (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile |
MolecularFormula : C10H9NO3S |
Smiles : N#CC[C@H](C1)[C@@H]([C@@H]2C(S3)=O)O[C@H]1[C@H]2C3=O |
InChI : InChI=1S/C10H9NO3S/c11-2-1-4-3-5-6-7(8(4)14-5)10(13)15-9(6)12/h4-8H,1,3H2/t4-,5-,6-,7-,8-/m0/s1 |
InChIK : HXEYQZSAFYJJTA-WXUMCUSRSA-N |
CanonicalSyTyLFy : 6a0e9434d58a32db |
TotalMolweight : 223.251 |
Molweight : 223.251 |
MonoisotopicMass : 223.030314 |
CLogP : -0.616 |
CLogS : -1.184 |
H Acceptors : 4 |
TotalSurfaceArea : 147.72 |
Relative PSA : 0.45444 |
PolarSurfaceArea : 92.46 |
Druglikeness : -6.9091 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.18199 |
Molecular Complexity : 0.87083 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 5 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |