3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine

C17H21NOS — CID 100657178

IUPAC3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine
SMILESCC(C)CSCCOc1cnccc1-c1ccccc1
InChIInChI=1S/C17H21NOS/c1-14(2)13-20-11-10-19-17-12-18-9-8-16(17)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyZIGBMBZUMFFAEX-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.52
Rot. Bonds7

About 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine

3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine (PubChem CID 100657178) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine.

Molecular Properties

Compound Name3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine
PubChem CID100657178
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine
SMILESCC(C)CSCCOc1cnccc1-c1ccccc1
InChIInChI=1S/C17H21NOS/c1-14(2)13-20-11-10-19-17-12-18-9-8-16(17)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyZIGBMBZUMFFAEX-UHFFFAOYSA-N
XLogP4.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine?
The IUPAC name of 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine (CID 100657178) is 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine.
What is the SMILES notation for 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine?
The canonical SMILES for 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine is CC(C)CSCCOc1cnccc1-c1ccccc1.
What is the InChIKey of 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine?
The InChIKey is ZIGBMBZUMFFAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14(2)13-20-11-10-19-17-12-18-9-8-16(17)15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine?
3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine has a molecular weight of 287.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropylsulfanyl)ethoxy]-4-phenylpyridine is sourced from PubChem (CID 100657178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).