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

C16H14N2OS — CID 15959111

IUPAC4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one
SMILESCSc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H14N2OS/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(19)18-17-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDGHYIUJWUOYCGX-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.24
Rot. Bonds3

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

4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one (PubChem CID 15959111) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one
PubChem CID15959111
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one
SMILESCSc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H14N2OS/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(19)18-17-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDGHYIUJWUOYCGX-UHFFFAOYSA-N
XLogP3.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one (CID 15959111) is 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one is CSc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is DGHYIUJWUOYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(19)18-17-15/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one?
4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 282.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 15959111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).