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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
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-82-3nonenonenoneC7H8NF125.146-3.4112
100020-94-8highnonelowC12H17OCl212.719-11.962
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100007-67-8highnonelowC5H7OClF2156.559-12.702
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-97-0highhighhighC6H12N4140.1891.5849
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-83-4highnonelowC7H6O2122.123-4.1407
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-87-8nonenonenoneC7H8O3S172.204-10.732
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-63-0highhighnoneC6H8N2108.144-4.3224
100-39-0highhighnoneC7H7Br171.037-7.8241
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100010-99-9nonenonenoneC11H24O2188.31-23.185
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100005-44-5highnonelowC7H5O2ClS188.634-11.771
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-47-0highnonehighC7H5N103.124-6.0498
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100012-67-7highhighhighC12H12O5236.222-19.846
100-52-7highhighhighC7H6O106.124-4.225
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-10-7nonehighhighC9H11NO149.192-1.8715
10-35-5nonenonenoneC4H6O2BrF184.992-23.473