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5862 51 1 | Cheminformatics

Chemical : (1,3-Dithiolan-4-yl)methanol

Casrn : 5862-51-1

MolName : (1,3-Dithiolan-4-yl)methanol

MolecularFormula : C4H8OS2

Smiles : OCC1SCSC1

InChI : InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2/t4-/m0/s1

InChIK : NJXOBTJELQJDER-BYPYZUCNSA-N

CanonicalSyTyLFy : 38d34337c701db8d

TotalMolweight : 136.239

Molweight : 136.239

MonoisotopicMass : 136.001655

CLogP : 0.4144

CLogS : -1.89

H Acceptors : 1

H Donors : 1

TotalSurfaceArea : 95.11

Relative PSA : 0.50552

PolarSurfaceArea : 70.83

Druglikeness : -0.8182

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecula Flexibility : 0.38111

Molecular Complexity : 0.73241

Fragments : 1

Non HAtoms : 7

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 1

Rotatable Bond : 1

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 7

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-28-7highlowlowC7H4N2O3164.12-21.552
100-17-4nonenonenoneC7H7NO3153.137-7.2945
10-00-4nonenonenoneC28H34O8498.57-4.8409
100020-94-8highnonelowC12H17OCl212.719-11.962
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-93-6highhighhighC19H18N2O2S338.43-12.848
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000-30-2nonenonehighC9H16O140.225-7.4662
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-13-0nonenonelowC8H7NO2149.149-10.212
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-91-4nonenonehighC17H25NO3291.393.3475
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100016-58-8nonehighnoneC19H19NO5341.3621.8385
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100005-12-7nonenonelowC11H10NCl191.662.2675
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-68-5nonenonenoneC7H8S124.207-1.735
100-74-3highnonehighC6H13NO115.1753.7593
1000-63-1nonenonehighC8H18O130.23-19.78
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-76-5nonenonehighC7H13N111.1873.5517
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-62-9lownonenoneC7H7N105.14-1.1924
100-71-0nonenonenoneC7H9N107.155-2.2725
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-47-0highnonehighC7H5N103.124-6.0498
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-09-4nonenonenoneC8H8O3152.149-1.597
100010-99-9nonenonenoneC11H24O2188.31-23.185