1-phenyl-2-phthalazin-1-ylsulfanylethanone

C16H12N2OS — CID 6418402

IUPAC1-phenyl-2-phthalazin-1-ylsulfanylethanone
SMILESO=C(CSc1nncc2ccccc12)c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)11-20-16-14-9-5-4-8-13(14)10-17-18-16/h1-10H,11H2
InChIKeyBZNSKRCYRXEKFP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.60
Rot. Bonds4

About 1-phenyl-2-phthalazin-1-ylsulfanylethanone

1-phenyl-2-phthalazin-1-ylsulfanylethanone (PubChem CID 6418402) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-phenyl-2-phthalazin-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-phenyl-2-phthalazin-1-ylsulfanylethanone
PubChem CID6418402
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name1-phenyl-2-phthalazin-1-ylsulfanylethanone
SMILESO=C(CSc1nncc2ccccc12)c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)11-20-16-14-9-5-4-8-13(14)10-17-18-16/h1-10H,11H2
InChIKeyBZNSKRCYRXEKFP-UHFFFAOYSA-N
XLogP3.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-phthalazin-1-ylsulfanylethanone?
The IUPAC name of 1-phenyl-2-phthalazin-1-ylsulfanylethanone (CID 6418402) is 1-phenyl-2-phthalazin-1-ylsulfanylethanone.
What is the SMILES notation for 1-phenyl-2-phthalazin-1-ylsulfanylethanone?
The canonical SMILES for 1-phenyl-2-phthalazin-1-ylsulfanylethanone is O=C(CSc1nncc2ccccc12)c1ccccc1.
What is the InChIKey of 1-phenyl-2-phthalazin-1-ylsulfanylethanone?
The InChIKey is BZNSKRCYRXEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15(12-6-2-1-3-7-12)11-20-16-14-9-5-4-8-13(14)10-17-18-16/h1-10H,11H2.
What are the key properties of 1-phenyl-2-phthalazin-1-ylsulfanylethanone?
1-phenyl-2-phthalazin-1-ylsulfanylethanone has a molecular weight of 280.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-phthalazin-1-ylsulfanylethanone is sourced from PubChem (CID 6418402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).