2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C9H17NO3S — CID 130804475

IUPAC2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCS(=O)(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17NO3S/c1-14(12,13)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3
InChIKeyYFUGHCGLGYYKAV-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.04
Rot. Bonds1

About 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130804475) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130804475
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCS(=O)(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17NO3S/c1-14(12,13)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3
InChIKeyYFUGHCGLGYYKAV-UHFFFAOYSA-N
XLogP0.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130804475) is 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CS(=O)(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YFUGHCGLGYYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-14(12,13)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 219.31 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130804475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).