6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine

C17H23NO3S2 — CID 156650534

IUPAC6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
SMILESCS(=O)(=O)c1ccc(C2=NC(OCC3CCCS3)CCC2)cc1
InChIInChI=1S/C17H23NO3S2/c1-23(19,20)15-9-7-13(8-10-15)16-5-2-6-17(18-16)21-12-14-4-3-11-22-14/h7-10,14,17H,2-6,11-12H2,1H3
InChIKeyDVNLPYBIRQXIHA-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.30
Rot. Bonds5

About 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine

6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine (PubChem CID 156650534) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
PubChem CID156650534
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
SMILESCS(=O)(=O)c1ccc(C2=NC(OCC3CCCS3)CCC2)cc1
InChIInChI=1S/C17H23NO3S2/c1-23(19,20)15-9-7-13(8-10-15)16-5-2-6-17(18-16)21-12-14-4-3-11-22-14/h7-10,14,17H,2-6,11-12H2,1H3
InChIKeyDVNLPYBIRQXIHA-UHFFFAOYSA-N
XLogP3.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169962
3-Fluoro-2-(4-methylsulfonylphenyl)-6-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169976
(5R)-5-(4-methylphenyl)sulfonyl-3-phenyl-4,5-dihydro-1,2-oxazole
CID 134904315
3-(methoxymethyl)-6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-2-amine
CID 156169678
5-(4-Methylsulfonylphenyl)-3-(thiolan-2-ylmethoxy)-1,2,3,6-tetrahydropyrazine
CID 156169935
6-(4-methylsulfonylphenyl)-2-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine
CID 156170141
5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
CID 156650232
3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium
CID 156650251
2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine
CID 156650286
3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium
CID 156650501
(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole
CID 173469033
3-(4,5-Dihydro-1,3-thiazol-2-yl)nonyl 4-methylbenzenesulfonate
CID 174589104

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine?
The IUPAC name of 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine (CID 156650534) is 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine is CS(=O)(=O)c1ccc(C2=NC(OCC3CCCS3)CCC2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine?
The InChIKey is DVNLPYBIRQXIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-23(19,20)15-9-7-13(8-10-15)16-5-2-6-17(18-16)21-12-14-4-3-11-22-14/h7-10,14,17H,2-6,11-12H2,1H3.
What are the key properties of 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine?
6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine has a molecular weight of 353.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 156650534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).