3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one

C16H13NOS — CID 69181531

IUPAC3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one
SMILESCSc1ccc(C2=NC(=O)c3ccccc3C2)cc1
InChIInChI=1S/C16H13NOS/c1-19-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(18)17-15/h2-9H,10H2,1H3
InChIKeyJAESHWUHXMHEQG-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.59
Rot. Bonds2

About 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one

3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one (PubChem CID 69181531) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one
PubChem CID69181531
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one
SMILESCSc1ccc(C2=NC(=O)c3ccccc3C2)cc1
InChIInChI=1S/C16H13NOS/c1-19-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(18)17-15/h2-9H,10H2,1H3
InChIKeyJAESHWUHXMHEQG-UHFFFAOYSA-N
XLogP3.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one (CID 69181531) is 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one is CSc1ccc(C2=NC(=O)c3ccccc3C2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one?
The InChIKey is JAESHWUHXMHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-19-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(18)17-15/h2-9H,10H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one?
3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one has a molecular weight of 267.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one is sourced from PubChem (CID 69181531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).