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

C11H21NOS — CID 130915039

IUPAC2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCSCCN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H21NOS/c1-14-5-4-12-7-9-2-3-11(13)6-10(9)8-12/h9-11,13H,2-8H2,1H3
InChIKeyVPIABDZYPCFRAS-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.44
Rot. Bonds3

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

2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130915039) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130915039
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCSCCN1CC2CCC(O)CC2C1
InChIInChI=1S/C11H21NOS/c1-14-5-4-12-7-9-2-3-11(13)6-10(9)8-12/h9-11,13H,2-8H2,1H3
InChIKeyVPIABDZYPCFRAS-UHFFFAOYSA-N
XLogP1.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
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
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
CID 130857469
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270
2-Methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913965

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130915039) is 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CSCCN1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VPIABDZYPCFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-14-5-4-12-7-9-2-3-11(13)6-10(9)8-12/h9-11,13H,2-8H2,1H3.
What are the key properties of 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 215.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130915039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).