6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

C19H34N2O2S2 — CID 166020060

IUPAC6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESCS(=O)(=O)C1CCC(C2CNC3CCN(CC4CCCS4)C3C2)CC1
InChIInChI=1S/C19H34N2O2S2/c1-25(22,23)17-6-4-14(5-7-17)15-11-19-18(20-12-15)8-9-21(19)13-16-3-2-10-24-16/h14-20H,2-13H2,1H3
InChIKeyMCKZTJBQDICNKG-UHFFFAOYSA-N
MW386.63 g/mol
LogP2.54
Rot. Bonds4

About 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (PubChem CID 166020060) has the molecular formula C19H34N2O2S2 and a molecular weight of 386.63 g/mol. Its IUPAC name is 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
PubChem CID166020060
Molecular FormulaC19H34N2O2S2
Molecular Weight386.63 g/mol
Exact Mass386.21
IUPAC Name6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESCS(=O)(=O)C1CCC(C2CNC3CCN(CC4CCCS4)C3C2)CC1
InChIInChI=1S/C19H34N2O2S2/c1-25(22,23)17-6-4-14(5-7-17)15-11-19-18(20-12-15)8-9-21(19)13-16-3-2-10-24-16/h14-20H,2-13H2,1H3
InChIKeyMCKZTJBQDICNKG-UHFFFAOYSA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (CID 166020060) is 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is CS(=O)(=O)C1CCC(C2CNC3CCN(CC4CCCS4)C3C2)CC1.
What is the InChIKey of 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The InChIKey is MCKZTJBQDICNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2S2/c1-25(22,23)17-6-4-14(5-7-17)15-11-19-18(20-12-15)8-9-21(19)13-16-3-2-10-24-16/h14-20H,2-13H2,1H3.
What are the key properties of 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine has a molecular weight of 386.63 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylcyclohexyl)-1-(thiolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 166020060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).