2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C9H18N2O2S — CID 164657286

IUPAC2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILES[H]N=S(C)(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H18N2O2S/c1-14(10,13)11-5-7-2-3-9(12)4-8(7)6-11/h7-10,12H,2-6H2,1H3
InChIKeyVTLJQOIIYKGBQP-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.67
Rot. Bonds1

About 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 164657286) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID164657286
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILES[H]N=S(C)(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H18N2O2S/c1-14(10,13)11-5-7-2-3-9(12)4-8(7)6-11/h7-10,12H,2-6H2,1H3
InChIKeyVTLJQOIIYKGBQP-UHFFFAOYSA-N
XLogP0.67
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 128779507
2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-(2-Sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804463
2-Methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804475
2-Ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130854486
2-Methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913965
2-(2-Methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130915039
2-Propyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130941374

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 164657286) is 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is [H]N=S(C)(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VTLJQOIIYKGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-14(10,13)11-5-7-2-3-9(12)4-8(7)6-11/h7-10,12H,2-6H2,1H3.
What are the key properties of 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 218.32 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonimidoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 164657286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).