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75326 15 7 | Cheminformatics

Chemical : (2-Bromo-1-phenylethyl)(dimethyl)sulfanium bromide

Casrn : 75326-15-7

MolName : (2-Bromo-1-phenylethyl)(dimethyl)sulfanium bromide

MolecularFormula : C10H14BrS.Br

Smiles : C[S+](C)C(CBr)c1ccccc1.[Br-]

InChI : InChI=1S/C10H14BrS.BrH/c1-12(2)10(8-11)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3;1H/q+1;/p-1/t10-;/m0./s1

InChIK : LLYBTHBKOGAGQW-PPHPATTJSA-M

CanonicalSyTyLFy : e402f745ed6e3517

TotalMolweight : 326.095

Molweight : 246.191

MonoisotopicMass : 244.999956

CLogP : 3.1347

CLogS : -3.727

TotalSurfaceArea : 149.42

Druglikeness : -8.4062

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : prim. alkyl-bromide/iodide

Shape Index : 0.58333

Molecula Flexibility : 0.57094

Molecular Complexity : 0.53648

Fragments : 2

Non HAtoms : 12

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Symmetricatoms : 3

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-46-9nonenonenoneC7H9N107.155-2.0712
100-68-5nonenonenoneC7H8S124.207-1.735
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000000-13-4highhighhighC21H28O12472.441-0.17986
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000018-39-2highhighlowC13H20N2O2S268.381.9315
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100020-95-9highnonelowC12H17OCl212.719-11.962
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-13-0nonenonelowC8H7NO2149.149-10.212
100-44-7highhighnoneC7H7Cl126.586-2.365
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-21-0highnonehighC8H6O4166.132-1.8442
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-99-2nonenonelowC12H27Al198.328-22.009
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-22-1highhighnoneC10H16N2164.2510.40939
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-74-3highnonehighC6H13NO115.1753.7593
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
10001-13-5nonenonehighC12H22N2O210.323.9217
100-79-8nonelownoneC6H12O3132.158-9.8672
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100033-28-1lownonehighC6H9N7179.186-2.3035
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-64-1highhighnoneC6H11NO113.159-6.4182
100-10-7nonehighhighC9H11NO149.192-1.8715
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766