Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100005-12-7nonenonelowC11H10NCl191.662.2675
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-47-0highnonehighC7H5N103.124-6.0498
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-73-2highnonenoneC6H8O2112.128-6.3422
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-53-8nonehighhighC7H8S124.207-6.3177
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-79-8nonelownoneC6H12O3132.158-9.8672
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-82-4lowhighhighC2H6N2O290.08160.41759
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-44-7highhighnoneC7H7Cl126.586-2.365
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-30-2nonenonehighC9H16O140.225-7.4662
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
10001-13-5nonenonehighC12H22N2O210.323.9217
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-68-5nonenonenoneC7H8S124.207-1.735
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-93-6highhighhighC19H18N2O2S338.43-12.848
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-82-3nonenonenoneC7H8NF125.146-3.4112
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100004-94-2nonenonenoneC13H11NO2213.235-1.5864