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100005 79 6 | Cheminformatics

Chemical : 4-[(Thiophen-2-yl)methyl]benzonitrile

Casrn : 100005-79-6

MolName : 4-[(Thiophen-2-yl)methyl]benzonitrile

MolecularFormula : C12H9NS

Smiles : N#Cc1ccc(Cc2cccs2)cc1

InChI : InChI=1S/C12H9NS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7H,8H2

InChIK : UOUAHMYNBFMCHY-UHFFFAOYSA-N

CanonicalSyTyLFy : 4f26e2a0d120d54b

TotalMolweight : 199.276

Molweight : 199.276

MonoisotopicMass : 199.045569

CLogP : 3.1777

CLogS : -4.11

H Acceptors : 1

TotalSurfaceArea : 164.43

Relative PSA : 0.20629

PolarSurfaceArea : 52.03

Druglikeness : -2.6106

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecula Flexibility : 0.4727

Molecular Complexity : 0.54381

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-49-2nonenonenoneC7H14O114.187-9.3679
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000269-65-7nonenonenoneC12H19N3205.3040.25629
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000284-53-6nonenonehighC18H36O2284.482-15.583
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100018-96-0highhighnoneC20H39O2I438.428-31.232
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-48-1nonenonenoneC6H4N2104.112-6.0498
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100033-28-1lownonehighC6H9N7179.186-2.3035
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-47-0highnonehighC7H5N103.124-6.0498
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-06-1nonenonenoneC9H10O2150.176-1.6836
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000000-13-4highhighhighC21H28O12472.441-0.17986
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100010-99-9nonenonenoneC11H24O2188.31-23.185
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-44-8highhighlowC7H7Cl126.586-8.5908
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-97-0highhighhighC6H12N4140.1891.5849
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-51-6highhighhighC7H8O108.14-2.2456
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-41-4highhighhighC8H10106.167-2.68