1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride

C12H13ClN2S — CID 13434869

IUPAC1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride
SMILESC[n+]1ccccc1SCc1ccccn1.[Cl-]
InChIInChI=1S/C12H13N2S.ClH/c1-14-9-5-3-7-12(14)15-10-11-6-2-4-8-13-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyYMFCAVXHQYCPBY-UHFFFAOYSA-M
MW252.77 g/mol
LogP-0.80
Rot. Bonds3

About 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride

1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride (PubChem CID 13434869) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride
PubChem CID13434869
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride
SMILESC[n+]1ccccc1SCc1ccccn1.[Cl-]
InChIInChI=1S/C12H13N2S.ClH/c1-14-9-5-3-7-12(14)15-10-11-6-2-4-8-13-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyYMFCAVXHQYCPBY-UHFFFAOYSA-M
XLogP-0.80
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 5-0.80
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 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride?
The IUPAC name of 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride (CID 13434869) is 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride.
What is the SMILES notation for 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride?
The canonical SMILES for 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride is C[n+]1ccccc1SCc1ccccn1.[Cl-].
What is the InChIKey of 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride?
The InChIKey is YMFCAVXHQYCPBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2S.ClH/c1-14-9-5-3-7-12(14)15-10-11-6-2-4-8-13-11;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride?
1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride has a molecular weight of 252.77 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride is sourced from PubChem (CID 13434869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).