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1000 68 6 | Cheminformatics

Chemical : S-[2-(Methylamino)ethyl] hydrogen sulfurothioate

Casrn : 1000-68-6

MolName : S-[2-(Methylamino)ethyl] hydrogen sulfurothioate

MolecularFormula : C3H9NO3S2

Smiles : CNCCSS(O)(=O)=O

InChI : InChI=1S/C3H9NO3S2/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)

InChIK : FLHDCEZDRGEYQL-UHFFFAOYSA-N

CanonicalSyTyLFy : 2ccc0d8d47100c39

TotalMolweight : 171.24

Molweight : 171.24

MonoisotopicMass : 171.002384

CLogP : -3.5121

CLogS : -0.57

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 117.16

Relative PSA : 0.60285

PolarSurfaceArea : 100.08

Druglikeness : -3.0843

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.77778

Molecula Flexibility : 0.80158

Molecular Complexity : 0.48648

Fragments : 1

Non HAtoms : 9

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Sp3Atoms : 7

Symmetricatoms : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
10001-30-6nonenonenoneC17H14O4282.294-0.8408
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-38-9nonenonehighC6H15NS133.2580.17671
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-13-0nonenonelowC8H7NO2149.149-10.212
1000-78-8highlownoneC11H24N2184.326-10.254
1000-86-8nonenonenoneC7H1296.1723-10.397
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-54-9nonenonenoneC6H4N2104.112-6.0498
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-56-1highlowlowC6H5ClHg313.149-2.3575
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100017-22-9highhighhighC5H8O2100.117-8.1063
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-75-4highhighhighC5H10N2O114.147-0.86877
1000000-13-4highhighhighC21H28O12472.441-0.17986
100020-95-9highnonelowC12H17OCl212.719-11.962
100-81-2nonenonenoneC8H11N121.182-2.1005
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
10001-13-5nonenonehighC12H22N2O210.323.9217
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000-30-2nonenonehighC9H16O140.225-7.4662
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-96-9highnonenoneC7H10N2O138.169-1.7412
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-21-0highnonehighC8H6O4166.132-1.8442
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100005-12-7nonenonelowC11H10NCl191.662.2675
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-86-7nonenonenoneC10H14O150.22-2.4187
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-52-7highhighhighC7H6O106.124-4.225
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-51-6highhighhighC7H8O108.14-2.2456
100-09-4nonenonenoneC8H8O3152.149-1.597