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80263 70 3 | Cheminformatics

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

Casrn : 80263-70-3

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

MolecularFormula : C10H13O3S

Smiles : C[S+](C)CC(c(cc1)cc(O)c1O)=O

InChI : InChI=1S/C10H12O3S/c1-14(2)6-10(13)7-3-4-8(11)9(12)5-7/h3-5H,6H2,1-2H3,(H-,11,12,13)/p+1

InChIK : ZAMWWUKFTNAPSN-UHFFFAOYSA-O

CanonicalSyTyLFy : bae26e7e9c0db43f

TotalMolweight : 213.276

Molweight : 213.276

MonoisotopicMass : 213.05854

CLogP : 0.7777

CLogS : -2.782

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 148.74

Relative PSA : 0.26382

PolarSurfaceArea : 57.53

Druglikeness : -2.2802

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64286

Molecula Flexibility : 0.57807

Molecular Complexity : 0.59413

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 6

Symmetricatoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000000-13-4highhighhighC21H28O12472.441-0.17986
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-30-2nonenonehighC9H16O140.225-7.4662
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-52-7highhighhighC7H6O106.124-4.225
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-21-0highnonehighC8H6O4166.132-1.8442
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-66-3highnonehighC7H8O108.14-2.0846
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-50-5nonenonehighC7H10O110.155-9.6048
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-41-5nonenonelowC10H18O154.252-9.05
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100020-83-5nonenonelowC7H11O3B153.972-20.814
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-78-8highlownoneC11H24N2184.326-10.254
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100009-23-2nonenonehighC17H22226.362-9.7346
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-75-4highhighhighC5H10N2O114.147-0.86877