(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate

C18H15N2O2S+ — CID 139736651

IUPAC(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate
SMILESO=C(Oc1ccccc1S)c1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C18H14N2O2S/c21-18(22-16-8-4-5-9-17(16)23)15-13-20(11-10-19-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/p+1
InChIKeyAMHFRRRGOIEZEB-UHFFFAOYSA-O
MW323.40 g/mol
LogP2.93
Rot. Bonds4

About (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate

(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate (PubChem CID 139736651) has the molecular formula C18H15N2O2S+ and a molecular weight of 323.40 g/mol. Its IUPAC name is (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate.

Molecular Properties

Compound Name(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate
PubChem CID139736651
Molecular FormulaC18H15N2O2S+
Molecular Weight323.40 g/mol
Exact Mass323.08
IUPAC Name(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate
SMILESO=C(Oc1ccccc1S)c1c[n+](Cc2ccccc2)ccn1
InChIInChI=1S/C18H14N2O2S/c21-18(22-16-8-4-5-9-17(16)23)15-13-20(11-10-19-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/p+1
InChIKeyAMHFRRRGOIEZEB-UHFFFAOYSA-O
XLogP2.93
TPSA43.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 4-benzylpyrazin-4-ium-2-carboxylate
CID 139735668
cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738521
(3-nitrophenyl) 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737623
octyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737937
(2,3-dimethylphenyl) 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737904
(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739721
1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737212
1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium
CID 139736517
1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
CID 139737504
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
CID 139736813
2-benzylisoquinolin-2-ium-8-thiol
CID 139739856
3-(azidomethoxy)-1-benzylpyrazin-1-ium
CID 139736349

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate?
The IUPAC name of (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate (CID 139736651) is (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate.
What is the SMILES notation for (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate?
The canonical SMILES for (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate is O=C(Oc1ccccc1S)c1c[n+](Cc2ccccc2)ccn1.
What is the InChIKey of (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate?
The InChIKey is AMHFRRRGOIEZEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2O2S/c21-18(22-16-8-4-5-9-17(16)23)15-13-20(11-10-19-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2/p+1.
What are the key properties of (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate?
(2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylphenyl) 4-benzylpyrazin-4-ium-2-carboxylate is sourced from PubChem (CID 139736651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).