3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium

C17H23N2O3S2+ — CID 156650251

IUPAC3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium
SMILESC[C@@H](OC1=[N+]=C(c2ccc(S(C)(=O)=O)cc2)CNC1)C1CCCS1
InChIInChI=1S/C17H23N2O3S2/c1-12(16-4-3-9-23-16)22-17-11-18-10-15(19-17)13-5-7-14(8-6-13)24(2,20)21/h5-8,12,16,18H,3-4,9-11H2,1-2H3/q+1/t12-,16?/m1/s1
InChIKeyJJCZFWYLMDQDRC-ZGTOLYCTSA-N
MW367.52 g/mol
LogP1.25
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium

3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium (PubChem CID 156650251) has the molecular formula C17H23N2O3S2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium
PubChem CID156650251
Molecular FormulaC17H23N2O3S2+
Molecular Weight367.52 g/mol
Exact Mass367.11
IUPAC Name3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium
SMILESC[C@@H](OC1=[N+]=C(c2ccc(S(C)(=O)=O)cc2)CNC1)C1CCCS1
InChIInChI=1S/C17H23N2O3S2/c1-12(16-4-3-9-23-16)22-17-11-18-10-15(19-17)13-5-7-14(8-6-13)24(2,20)21/h5-8,12,16,18H,3-4,9-11H2,1-2H3/q+1/t12-,16?/m1/s1
InChIKeyJJCZFWYLMDQDRC-ZGTOLYCTSA-N
XLogP1.25
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
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)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine
CID 156650234
{(3S,4R)-4-[(4-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(tetrahydrofuran-2-ylmethyl)amine
CID 20897808
6-butyl-2-(4-methylsulfonylphenyl)-6-[[(2S)-oxolan-2-yl]methylsulfanyl]-2,5-dihydro-1H-pyrazine
CID 156169662
3-(methoxymethyl)-6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-2,3,4,5-tetrahydropyridin-2-amine
CID 156169678
2-[[6-(4-methylsulfonylphenyl)-4-[(2S)-pentan-2-yl]-3,5-dihydro-2H-pyrazin-2-yl]oxymethyl]-1,3-thiazolidine
CID 156169682
5-(4-Methylsulfonylphenyl)-3-(thiolan-2-ylmethoxy)-1,2,3,6-tetrahydropyrazine
CID 156169935
4-methyl-5-(4-methylsulfonylphenyl)-6-propan-2-yloxy-N-(thiolan-2-ylmethyl)-3,5-dihydro-2H-pyrazin-3-amine
CID 156169961
N-[(3-methyloxolan-2-yl)methyl]-6-(4-methylsulfonylphenyl)-2,3,4,5-tetrahydropyridin-2-amine
CID 156170022
3-(4-Methylsulfonylphenyl)-5-(thiolan-2-ylmethoxy)piperidine
CID 156170103
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-[[5-(4-Methylsulfonylphenyl)-1,2,3,6-tetrahydropyrazin-3-yl]sulfanylmethyl]-1,2-oxazolidine
CID 156650256

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium (CID 156650251) is 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium is C[C@@H](OC1=[N+]=C(c2ccc(S(C)(=O)=O)cc2)CNC1)C1CCCS1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium?
The InChIKey is JJCZFWYLMDQDRC-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H23N2O3S2/c1-12(16-4-3-9-23-16)22-17-11-18-10-15(19-17)13-5-7-14(8-6-13)24(2,20)21/h5-8,12,16,18H,3-4,9-11H2,1-2H3/q+1/t12-,16?/m1/s1.
What are the key properties of 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium?
3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium has a molecular weight of 367.52 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-[(1R)-1-(thiolan-2-yl)ethoxy]-2,6-dihydro-1H-pyrazin-4-ium is sourced from PubChem (CID 156650251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).