1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium

C16H20NS+ — CID 13434918

IUPAC1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium
SMILESCC(C)c1ccc(CSc2cccc[n+]2C)cc1
InChIInChI=1S/C16H20NS/c1-13(2)15-9-7-14(8-10-15)12-18-16-6-4-5-11-17(16)3/h4-11,13H,12H2,1-3H3/q+1
InChIKeyMFVYDVOSWNOXRH-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.93
Rot. Bonds4

About 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium

1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium (PubChem CID 13434918) has the molecular formula C16H20NS+ and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium
PubChem CID13434918
Molecular FormulaC16H20NS+
Molecular Weight258.41 g/mol
Exact Mass258.13
IUPAC Name1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium
SMILESCC(C)c1ccc(CSc2cccc[n+]2C)cc1
InChIInChI=1S/C16H20NS/c1-13(2)15-9-7-14(8-10-15)12-18-16-6-4-5-11-17(16)3/h4-11,13H,12H2,1-3H3/q+1
InChIKeyMFVYDVOSWNOXRH-UHFFFAOYSA-N
XLogP3.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium (CID 13434918) is 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium is CC(C)c1ccc(CSc2cccc[n+]2C)cc1.
What is the InChIKey of 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium?
The InChIKey is MFVYDVOSWNOXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NS/c1-13(2)15-9-7-14(8-10-15)12-18-16-6-4-5-11-17(16)3/h4-11,13H,12H2,1-3H3/q+1.
What are the key properties of 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium?
1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium has a molecular weight of 258.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 13434918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).