2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride

C14H16ClNOS — CID 13434923

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
SMILESCOc1ccc(CSc2cccc[n+]2C)cc1.[Cl-]
InChIInChI=1S/C14H16NOS.ClH/c1-15-10-4-3-5-14(15)17-11-12-6-8-13(16-2)9-7-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyYBCZHTCVEACZKA-UHFFFAOYSA-M
MW281.81 g/mol
LogP-0.18
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride

2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride (PubChem CID 13434923) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
PubChem CID13434923
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
SMILESCOc1ccc(CSc2cccc[n+]2C)cc1.[Cl-]
InChIInChI=1S/C14H16NOS.ClH/c1-15-10-4-3-5-14(15)17-11-12-6-8-13(16-2)9-7-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyYBCZHTCVEACZKA-UHFFFAOYSA-M
XLogP-0.18
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride (CID 13434923) is 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride is COc1ccc(CSc2cccc[n+]2C)cc1.[Cl-].
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride?
The InChIKey is YBCZHTCVEACZKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NOS.ClH/c1-15-10-4-3-5-14(15)17-11-12-6-8-13(16-2)9-7-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride?
2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride has a molecular weight of 281.81 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride is sourced from PubChem (CID 13434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).