2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one

C17H15NOS — CID 162672315

IUPAC2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one
SMILESCSc1ccc(Cc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15NOS/c1-20-14-8-6-12(7-9-14)10-13-11-17(19)15-4-2-3-5-16(15)18-13/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyGVOJNOPNNGNQAG-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.84
Rot. Bonds3

About 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one

2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one (PubChem CID 162672315) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one
PubChem CID162672315
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one
SMILESCSc1ccc(Cc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15NOS/c1-20-14-8-6-12(7-9-14)10-13-11-17(19)15-4-2-3-5-16(15)18-13/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyGVOJNOPNNGNQAG-UHFFFAOYSA-N
XLogP3.84
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one (CID 162672315) is 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one is CSc1ccc(Cc2cc(=O)c3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one?
The InChIKey is GVOJNOPNNGNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-20-14-8-6-12(7-9-14)10-13-11-17(19)15-4-2-3-5-16(15)18-13/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one?
2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one has a molecular weight of 281.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 162672315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).