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1000018 59 6 | Cheminformatics

Chemical : 2-Bromo-5-(diethoxymethyl)-3-methylthiophene

Casrn : 1000018-59-6

MolName : 2-Bromo-5-(diethoxymethyl)-3-methylthiophene

MolecularFormula : C10H15O2BrS

Smiles : CCOC(c(s1)cc(C)c1Br)OCC

InChI : InChI=1S/C10H15BrO2S/c1-4-12-10(13-5-2)8-6-7(3)9(11)14-8/h6,10H,4-5H2,1-3H3

InChIK : XIHFWFIXJSZBPH-UHFFFAOYSA-N

CanonicalSyTyLFy : ecc66c54aabdb143

TotalMolweight : 279.197

Molweight : 279.197

MonoisotopicMass : 277.997611

CLogP : 3.7639

CLogS : -3.242

H Acceptors : 2

TotalSurfaceArea : 184.63

Relative PSA : 0.2186

PolarSurfaceArea : 46.7

Druglikeness : -14.078

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.57143

Molecula Flexibility : 0.51931

Molecular Complexity : 0.59413

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 5

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 8

Symmetricatoms : 3

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-75-4highhighhighC5H10N2O114.147-0.86877
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-91-4nonenonehighC17H25NO3291.393.3475
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-96-9highnonenoneC7H10N2O138.169-1.7412
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-97-0highhighhighC6H12N4140.1891.5849
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-99-2nonenonelowC12H27Al198.328-22.009
100021-05-4nonenonenoneC21H28O2312.4510.95307
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000284-53-6nonenonehighC18H36O2284.482-15.583
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-74-3highnonehighC6H13NO115.1753.7593
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-66-3highnonehighC7H8O108.14-2.0846
100-68-5nonenonenoneC7H8S124.207-1.735
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-49-2nonenonenoneC7H14O114.187-9.3679
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-29-8nonenonenoneC8H9NO3167.163-8.928
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-44-8highhighlowC7H7Cl126.586-8.5908
100016-58-8nonehighnoneC19H19NO5341.3621.8385