2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium

C13H13ClNS+ — CID 13434888

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H13ClNS/c1-15-8-3-2-7-13(15)16-10-11-5-4-6-12(14)9-11/h2-9H,10H2,1H3/q+1
InChIKeyRYLSXXYQFQYRBK-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.46
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium

2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium (PubChem CID 13434888) has the molecular formula C13H13ClNS+ and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium
PubChem CID13434888
Molecular FormulaC13H13ClNS+
Molecular Weight250.77 g/mol
Exact Mass250.05
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H13ClNS/c1-15-8-3-2-7-13(15)16-10-11-5-4-6-12(14)9-11/h2-9H,10H2,1H3/q+1
InChIKeyRYLSXXYQFQYRBK-UHFFFAOYSA-N
XLogP3.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium
CID 13434918
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
1-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridin-1-ium chloride
CID 13434869
4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
CID 5082822
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3668980
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
1-chloro-3-[(3-ethenylphenyl)methylsulfanyl]benzene
CID 139659055
5-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazole
CID 143886123

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium (CID 13434888) is 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium is C[n+]1ccccc1SCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium?
The InChIKey is RYLSXXYQFQYRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClNS/c1-15-8-3-2-7-13(15)16-10-11-5-4-6-12(14)9-11/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium?
2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium has a molecular weight of 250.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 13434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).