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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
100-46-9nonenonenoneC7H9N107.155-2.0712
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-22-1highhighnoneC10H16N2164.2510.40939
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-62-9lownonenoneC7H7N105.14-1.1924
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-73-2highnonenoneC6H8O2112.128-6.3422
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-68-5nonenonenoneC7H8S124.207-1.735
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-61-8highnonenoneC7H9N107.155-0.23765
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100020-94-8highnonelowC12H17OCl212.719-11.962
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-49-2nonenonenoneC7H14O114.187-9.3679
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-97-0highhighhighC6H12N4140.1891.5849
100007-67-8highnonelowC5H7OClF2156.559-12.702
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-38-9nonenonehighC6H15NS133.2580.17671
100005-12-7nonenonelowC11H10NCl191.662.2675
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
10002-97-8nonenonenoneC18H30O2278.4340.24997
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-47-0highnonehighC7H5N103.124-6.0498
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-18-5nonenonenoneC12H18162.275-2.5088
100-52-7highhighhighC7H6O106.124-4.225
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100009-92-5nonenonenoneC20H23NO4341.4064.6216