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69578 60 5 | Cheminformatics

Chemical : (1,3-Dithiolan-2-ylidene)(methyl)sulfanium iodide

Casrn : 69578-60-5

MolName : (1,3-Dithiolan-2-ylidene)(methyl)sulfanium iodide

MolecularFormula : I.C4H7S3

Smiles : C[S+]=C1SCCS1.[I-]

InChI : InChI=1S/C4H7S3.HI/c1-5-4-6-2-3-7-4;/h2-3H2,1H3;1H/q+1;/p-1

InChIK : VHBWTTKVMJEUQA-UHFFFAOYSA-M

CanonicalSyTyLFy : dde7994b848fdac0

TotalMolweight : 278.198

Molweight : 151.298

MonoisotopicMass : 150.970985

CLogP : 0.9303

CLogS : -3.509

TotalSurfaceArea : 86.22

Relative PSA : 0.40571

PolarSurfaceArea : 50.6

Druglikeness : -5.3536

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecular Complexity : 0.73241

Fragments : 2

Non HAtoms : 7

NonCHAtoms : 3

Electronegative Atoms : 3

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 6

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-86-8nonenonenoneC7H1296.1723-10.397
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000339-32-1nonenonenoneC11H14NF179.2370.6275
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100009-99-2lowhighnoneC21H25NO4355.4332.9337
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-57-3highnonelowC6H16SSn238.969-7.4261
100012-67-7highhighhighC12H12O5236.222-19.846
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-49-2nonenonenoneC7H14O114.187-9.3679
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100007-67-8highnonelowC5H7OClF2156.559-12.702
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-91-5nonenonehighC5H14OSi118.251-35.679
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100017-22-9highhighhighC5H8O2100.117-8.1063
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-13-0nonenonelowC8H7NO2149.149-10.212
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-73-2highnonenoneC6H8O2112.128-6.3422
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-39-0highhighnoneC7H7Br171.037-7.8241
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-27-6lownonenoneC8H9NO3167.163-9.2735
100009-23-2nonenonehighC17H22226.362-9.7346
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176