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100005 44 5 | Cheminformatics

Chemical : (5-Methylthiophen-2-yl)(oxo)acetyl chloride

Casrn : 100005-44-5

MolName : (5-Methylthiophen-2-yl)(oxo)acetyl chloride

MolecularFormula : C7H5O2ClS

Smiles : Cc1ccc(C(C(Cl)=O)=O)s1

InChI : InChI=1S/C7H5ClO2S/c1-4-2-3-5(11-4)6(9)7(8)10/h2-3H,1H3

InChIK : VGISDLCTBUGNAA-UHFFFAOYSA-N

CanonicalSyTyLFy : 63448a49e6aef29

TotalMolweight : 188.634

Molweight : 188.634

MonoisotopicMass : 187.969877

CLogP : 0.9291

CLogS : -2.315

H Acceptors : 2

TotalSurfaceArea : 132.38

Relative PSA : 0.35081

PolarSurfaceArea : 62.38

Druglikeness : -11.771

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : acyl-halogenide type

Shape Index : 0.63636

Molecula Flexibility : 0.39252

Molecular Complexity : 0.73778

Fragments : 1

Non HAtoms : 11

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-74-3highnonehighC6H13NO115.1753.7593
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100005-12-7nonenonelowC11H10NCl191.662.2675
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-64-1highhighnoneC6H11NO113.159-6.4182
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100009-23-2nonenonehighC17H22226.362-9.7346
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-18-5nonenonenoneC12H18162.275-2.5088
1000000-13-4highhighhighC21H28O12472.441-0.17986
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100020-94-8highnonelowC12H17OCl212.719-11.962
100-51-6highhighhighC7H8O108.14-2.2456
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-45-8nonenonehighC7H9N107.155-10.018
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000-44-8highhighlowC7H7Cl126.586-8.5908
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-63-0highhighnoneC6H8N2108.144-4.3224
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-83-4highnonelowC7H6O2122.123-4.1407
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100009-92-5nonenonenoneC20H23NO4341.4064.6216
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242