4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride

C12H13ClN2OS — CID 67887873

IUPAC4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride
SMILESCSc1cc[n+](Cc2cc[n+]([O-])cc2)cc1.[Cl-]
InChIInChI=1S/C12H13N2OS.ClH/c1-16-12-4-6-13(7-5-12)10-11-2-8-14(15)9-3-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyRNLYEHFGXGRWNM-UHFFFAOYSA-M
MW268.77 g/mol
LogP-1.62
Rot. Bonds3

About 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride

4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride (PubChem CID 67887873) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride
PubChem CID67887873
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride
SMILESCSc1cc[n+](Cc2cc[n+]([O-])cc2)cc1.[Cl-]
InChIInChI=1S/C12H13N2OS.ClH/c1-16-12-4-6-13(7-5-12)10-11-2-8-14(15)9-3-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyRNLYEHFGXGRWNM-UHFFFAOYSA-M
XLogP-1.62
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride?
The IUPAC name of 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride (CID 67887873) is 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride.
What is the SMILES notation for 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride?
The canonical SMILES for 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride is CSc1cc[n+](Cc2cc[n+]([O-])cc2)cc1.[Cl-].
What is the InChIKey of 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride?
The InChIKey is RNLYEHFGXGRWNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2OS.ClH/c1-16-12-4-6-13(7-5-12)10-11-2-8-14(15)9-3-11;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride?
4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride has a molecular weight of 268.77 g/mol, XLogP of -1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride is sourced from PubChem (CID 67887873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).