1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride

C11H18ClNS — CID 71326975

IUPAC1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
SMILESCCCCSC[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C11H18NS.ClH/c1-3-4-8-13-10-12-7-5-6-11(2)9-12;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyJCDQEWWITSRJHJ-UHFFFAOYSA-M
MW231.79 g/mol
LogP-0.22
Rot. Bonds5

About 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride

1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride (PubChem CID 71326975) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
PubChem CID71326975
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
SMILESCCCCSC[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C11H18NS.ClH/c1-3-4-8-13-10-12-7-5-6-11(2)9-12;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyJCDQEWWITSRJHJ-UHFFFAOYSA-M
XLogP-0.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-(tetradecylsulfanylmethyl)pyridin-1-ium
CID 12639991
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 10422747
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride?
The IUPAC name of 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride (CID 71326975) is 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride.
What is the SMILES notation for 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride?
The canonical SMILES for 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride is CCCCSC[n+]1cccc(C)c1.[Cl-].
What is the InChIKey of 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride?
The InChIKey is JCDQEWWITSRJHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NS.ClH/c1-3-4-8-13-10-12-7-5-6-11(2)9-12;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride?
1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride has a molecular weight of 231.79 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride is sourced from PubChem (CID 71326975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).