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80263 71 4 | Cheminformatics

Chemical : (2-(3,4-Dihydroxyphenyl)ethyl)dimethylsulfonium

Casrn : 80263-71-4

MolName : (2-(3,4-Dihydroxyphenyl)ethyl)dimethylsulfonium

MolecularFormula : C10H15O2S

Smiles : C[S+](C)CCc(cc1)cc(O)c1O

InChI : InChI=1S/C10H14O2S/c1-13(2)6-5-8-3-4-9(11)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H-,11,12)/p+1

InChIK : QYURSGKFIBDTMW-UHFFFAOYSA-O

CanonicalSyTyLFy : 4f2d5965c4fa825e

TotalMolweight : 199.293

Molweight : 199.293

MonoisotopicMass : 199.079275

CLogP : 1.666

CLogS : -2.601

H Acceptors : 2

H Donors : 2

TotalSurfaceArea : 144.75

Relative PSA : 0.181

PolarSurfaceArea : 40.46

Druglikeness : -3.4467

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69231

Molecula Flexibility : 0.61888

Molecular Complexity : 0.60182

Fragments : 1

Non HAtoms : 13

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-47-0highnonehighC7H5N103.124-6.0498
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-62-9lownonenoneC7H7N105.14-1.1924
100-18-5nonenonenoneC12H18162.275-2.5088
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-79-8nonelownoneC6H12O3132.158-9.8672
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-93-6highhighhighC19H18N2O2S338.43-12.848
100005-12-7nonenonelowC11H10NCl191.662.2675
100020-95-9highnonelowC12H17OCl212.719-11.962
100-28-7highlowlowC7H4N2O3164.12-21.552
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-74-3highnonehighC6H13NO115.1753.7593
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100033-28-1lownonehighC6H9N7179.186-2.3035
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000-78-8highlownoneC11H24N2184.326-10.254
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-51-6highhighhighC7H8O108.14-2.2456
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-97-0highhighhighC6H12N4140.1891.5849
100-57-2highlowlowC6H6OHg294.703-2.3891
100-13-0nonenonelowC8H7NO2149.149-10.212
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-09-4nonenonenoneC8H8O3152.149-1.597
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-11-8lowhighnoneC7H6NO2Br216.034-13.162