2-(4-methylsulfanylphenyl)-1H-pyridin-4-one

C12H11NOS — CID 53229354

IUPAC2-(4-methylsulfanylphenyl)-1H-pyridin-4-one
SMILESCSc1ccc(-c2cc(=O)cc[nH]2)cc1
InChIInChI=1S/C12H11NOS/c1-15-11-4-2-9(3-5-11)12-8-10(14)6-7-13-12/h2-8H,1H3,(H,13,14)
InChIKeyPMPNCLGSZPDWAT-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.76
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one

2-(4-methylsulfanylphenyl)-1H-pyridin-4-one (PubChem CID 53229354) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-1H-pyridin-4-one
PubChem CID53229354
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name2-(4-methylsulfanylphenyl)-1H-pyridin-4-one
SMILESCSc1ccc(-c2cc(=O)cc[nH]2)cc1
InChIInChI=1S/C12H11NOS/c1-15-11-4-2-9(3-5-11)12-8-10(14)6-7-13-12/h2-8H,1H3,(H,13,14)
InChIKeyPMPNCLGSZPDWAT-UHFFFAOYSA-N
XLogP2.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one?
The IUPAC name of 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one (CID 53229354) is 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one is CSc1ccc(-c2cc(=O)cc[nH]2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one?
The InChIKey is PMPNCLGSZPDWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-15-11-4-2-9(3-5-11)12-8-10(14)6-7-13-12/h2-8H,1H3,(H,13,14).
What are the key properties of 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one?
2-(4-methylsulfanylphenyl)-1H-pyridin-4-one has a molecular weight of 217.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-1H-pyridin-4-one is sourced from PubChem (CID 53229354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).