Chemical : (1S,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride
Casrn : 61914-51-0 |
MolName : (1S,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride |
MolecularFormula : C9H12OCl2 |
Smiles : CC(C)([C@H]1/C=C(\C)/Cl)[C@H]1C(Cl)=O |
InChI : InChI=1S/C9H12Cl2O/c1-5(10)4-6-7(8(11)12)9(6,2)3/h4,6-7H,1-3H3/b5-4+/t6-,7-/m1/s1 |
InChIK : GBWJUPAAJWWYLI-XIMOZBJHSA-N |
CanonicalSyTyLFy : 354710dd0c296fcc |
TotalMolweight : 207.099 |
Molweight : 207.099 |
MonoisotopicMass : 206.026519 |
CLogP : 2.3892 |
CLogS : -2.551 |
H Acceptors : 1 |
TotalSurfaceArea : 145.49 |
Relative PSA : 0.089628 |
PolarSurfaceArea : 17.07 |
Druglikeness : -12.276 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.58333 |
Molecula Flexibility : 0.30713 |
Molecular Complexity : 0.70325 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
2 Click to Load Molecule - (1S,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride
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