4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine

C18H19NOS — CID 90239019

IUPAC4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine
SMILESCS(=O)c1cnccc1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19NOS/c1-18(2,3)16-9-6-14(7-10-16)5-8-15-11-12-19-13-17(15)21(4)20/h6-7,9-13H,1-4H3
InChIKeyYQYYHCLBNIXBHC-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.52
Rot. Bonds1

About 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine

4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine (PubChem CID 90239019) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine
PubChem CID90239019
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine
SMILESCS(=O)c1cnccc1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19NOS/c1-18(2,3)16-9-6-14(7-10-16)5-8-15-11-12-19-13-17(15)21(4)20/h6-7,9-13H,1-4H3
InChIKeyYQYYHCLBNIXBHC-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine?
The IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine (CID 90239019) is 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine is CS(=O)c1cnccc1C#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine?
The InChIKey is YQYYHCLBNIXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-18(2,3)16-9-6-14(7-10-16)5-8-15-11-12-19-13-17(15)21(4)20/h6-7,9-13H,1-4H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine?
4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine has a molecular weight of 297.42 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine is sourced from PubChem (CID 90239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).