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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
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100033-28-1lownonehighC6H9N7179.186-2.3035
100-18-5nonenonenoneC12H18162.275-2.5088
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-47-0highnonehighC7H5N103.124-6.0498
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-49-2nonenonenoneC7H14O114.187-9.3679
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-91-4nonenonehighC17H25NO3291.393.3475
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100018-96-0highhighnoneC20H39O2I438.428-31.232
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-78-8highlownoneC11H24N2184.326-10.254
100-22-1highhighnoneC10H16N2164.2510.40939
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-68-5nonenonenoneC7H8S124.207-1.735
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-69-6nonenonenoneC7H7N105.14-4.4598
100-10-7nonehighhighC9H11NO149.192-1.8715
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078