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

C17H21N2O3S2+ — CID 156650501

IUPAC3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium
SMILESCC1CSC(COC2=[N+]=C(c3ccc(S(C)(=O)=O)cc3)CN=C2)C1
InChIInChI=1S/C17H21N2O3S2/c1-12-7-14(23-11-12)10-22-17-9-18-8-16(19-17)13-3-5-15(6-4-13)24(2,20)21/h3-6,9,12,14H,7-8,10-11H2,1-2H3/q+1
InChIKeyRYBZXTZAUCWFOZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.59
Rot. Bonds4

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

3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium (PubChem CID 156650501) has the molecular formula C17H21N2O3S2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium
PubChem CID156650501
Molecular FormulaC17H21N2O3S2+
Molecular Weight365.50 g/mol
Exact Mass365.10
IUPAC Name3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium
SMILESCC1CSC(COC2=[N+]=C(c3ccc(S(C)(=O)=O)cc3)CN=C2)C1
InChIInChI=1S/C17H21N2O3S2/c1-12-7-14(23-11-12)10-22-17-9-18-8-16(19-17)13-3-5-15(6-4-13)24(2,20)21/h3-6,9,12,14H,7-8,10-11H2,1-2H3/q+1
InChIKeyRYBZXTZAUCWFOZ-UHFFFAOYSA-N
XLogP1.59
TPSA69.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.59
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
N-cyclopentyl-1-[4-(oxan-4-ylsulfonyl)phenyl]methanimine oxide
CID 59395267
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
CID 156650322
CID 156650322
5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine
CID 156650422
6-(4-Methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156650534

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium (CID 156650501) is 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium is CC1CSC(COC2=[N+]=C(c3ccc(S(C)(=O)=O)cc3)CN=C2)C1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium?
The InChIKey is RYBZXTZAUCWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O3S2/c1-12-7-14(23-11-12)10-22-17-9-18-8-16(19-17)13-3-5-15(6-4-13)24(2,20)21/h3-6,9,12,14H,7-8,10-11H2,1-2H3/q+1.
What are the key properties of 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium?
3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium has a molecular weight of 365.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-[(4-methylthiolan-2-yl)methoxy]-2H-pyrazin-4-ium is sourced from PubChem (CID 156650501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).