2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol

C17H19NOS — CID 19895663

IUPAC2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(C=C(C)C)c2ccccn2)c1
InChIInChI=1S/C17H19NOS/c1-12(2)10-14(16-6-4-5-9-18-16)15-11-13(20-3)7-8-17(15)19/h4-11,14,19H,1-3H3
InChIKeyVVXLMKUAKRMWTG-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.61
Rot. Bonds4

About 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol

2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol (PubChem CID 19895663) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol
PubChem CID19895663
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(C=C(C)C)c2ccccn2)c1
InChIInChI=1S/C17H19NOS/c1-12(2)10-14(16-6-4-5-9-18-16)15-11-13(20-3)7-8-17(15)19/h4-11,14,19H,1-3H3
InChIKeyVVXLMKUAKRMWTG-UHFFFAOYSA-N
XLogP4.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol?
The IUPAC name of 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol (CID 19895663) is 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol.
What is the SMILES notation for 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol?
The canonical SMILES for 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol is CSc1ccc(O)c(C(C=C(C)C)c2ccccn2)c1.
What is the InChIKey of 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol?
The InChIKey is VVXLMKUAKRMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(2)10-14(16-6-4-5-9-18-16)15-11-13(20-3)7-8-17(15)19/h4-11,14,19H,1-3H3.
What are the key properties of 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol?
2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol has a molecular weight of 285.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-pyridin-2-ylbut-2-enyl)-4-methylsulfanylphenol is sourced from PubChem (CID 19895663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).