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

C16H29NO3S — CID 128779507

IUPAC2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO=S(=O)(CCC1CCCCC1)N1CC2CCC(O)CC2C1
InChIInChI=1S/C16H29NO3S/c18-16-7-6-14-11-17(12-15(14)10-16)21(19,20)9-8-13-4-2-1-3-5-13/h13-16,18H,1-12H2
InChIKeyZGHBTXZVFPWAOY-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.38
Rot. Bonds4

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

2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 128779507) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID128779507
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO=S(=O)(CCC1CCCCC1)N1CC2CCC(O)CC2C1
InChIInChI=1S/C16H29NO3S/c18-16-7-6-14-11-17(12-15(14)10-16)21(19,20)9-8-13-4-2-1-3-5-13/h13-16,18H,1-12H2
InChIKeyZGHBTXZVFPWAOY-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(Bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131062396
(5-Hydroxy-octahydro-1h-isoindol-2-yl)(imino)methyl-lambda6-sulfanone
CID 164657286

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 128779507) is 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O=S(=O)(CCC1CCCCC1)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ZGHBTXZVFPWAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c18-16-7-6-14-11-17(12-15(14)10-16)21(19,20)9-8-13-4-2-1-3-5-13/h13-16,18H,1-12H2.
What are the key properties of 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 315.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 128779507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).