Chemical : (1S,3S)-2,2-Dimethyl-3-(thiophen-3-yl)cyclopropane-1-carbonyl chloride
Casrn : 80138-93-8 |
MolName : (1S,3S)-2,2-Dimethyl-3-(thiophen-3-yl)cyclopropane-1-carbonyl chloride |
MolecularFormula : C10H11OClS |
Smiles : CC(C)([C@H]1C(Cl)=O)[C@H]1c1cscc1 |
InChI : InChI=1S/C10H11ClOS/c1-10(2)7(8(10)9(11)12)6-3-4-13-5-6/h3-5,7-8H,1-2H3/t7-,8-/m1/s1 |
InChIK : AOFMIJVSZTWSFC-HTQZYQBOSA-N |
CanonicalSyTyLFy : fdff1de6d8dd15cf |
TotalMolweight : 214.715 |
Molweight : 214.715 |
MonoisotopicMass : 214.021912 |
CLogP : 2.5305 |
CLogS : -2.521 |
H Acceptors : 1 |
TotalSurfaceArea : 148.8 |
Relative PSA : 0.22446 |
PolarSurfaceArea : 45.31 |
Druglikeness : -10.328 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.53846 |
Molecula Flexibility : 0.40824 |
Molecular Complexity : 0.73114 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (1S,3S)-2,2-Dimethyl-3-(thiophen-3-yl)cyclopropane-1-carbonyl chloride
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