5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium

C16H19N2O3S2+ — CID 156650232

IUPAC5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OC[C@@H]3CCCS3)CN=C2)cc1
InChIInChI=1S/C16H19N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)21-11-13-3-2-8-22-13/h4-7,9,13H,2-3,8,10-11H2,1H3/q+1/t13-/m0/s1
InChIKeyWVVGRDLSYNYSIQ-ZDUSSCGKSA-N
MW351.47 g/mol
LogP1.34
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium

5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium (PubChem CID 156650232) has the molecular formula C16H19N2O3S2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
PubChem CID156650232
Molecular FormulaC16H19N2O3S2+
Molecular Weight351.47 g/mol
Exact Mass351.08
IUPAC Name5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OC[C@@H]3CCCS3)CN=C2)cc1
InChIInChI=1S/C16H19N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)21-11-13-3-2-8-22-13/h4-7,9,13H,2-3,8,10-11H2,1H3/q+1/t13-/m0/s1
InChIKeyWVVGRDLSYNYSIQ-ZDUSSCGKSA-N
XLogP1.34
TPSA69.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169962
[(Z)-3-amino-2-[1-(4-propan-2-ylsulfonylphenyl)ethylideneamino]but-2-enyl] (1Z)-3-methyl-N-methylidenecyclohexa-1,3-diene-1-carbohydrazonate
CID 132194621
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
3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium
CID 156650251
2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide
CID 156650316
3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium
CID 156650501
6-(4-Methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156650534
(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11022278
(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 11822492
2-[2-(4-Methylphenyl)sulfonylethylsulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 60172904
2-[(4-Methylphenyl)sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 86023687

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium (CID 156650232) is 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium is CS(=O)(=O)c1ccc(C2=[N+]=C(OC[C@@H]3CCCS3)CN=C2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium?
The InChIKey is WVVGRDLSYNYSIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)21-11-13-3-2-8-22-13/h4-7,9,13H,2-3,8,10-11H2,1H3/q+1/t13-/m0/s1.
What are the key properties of 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium?
5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium has a molecular weight of 351.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium is sourced from PubChem (CID 156650232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).