2-phenyl-2-phthalazin-1-ylsulfanylacetic acid

C16H12N2O2S — CID 5334148

IUPAC2-phenyl-2-phthalazin-1-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1nncc2ccccc12)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)14(11-6-2-1-3-7-11)21-15-13-9-5-4-8-12(13)10-17-18-15/h1-10,14H,(H,19,20)
InChIKeyNBDVCFGPFZHFGK-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.55
Rot. Bonds4

About 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid

2-phenyl-2-phthalazin-1-ylsulfanylacetic acid (PubChem CID 5334148) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-phthalazin-1-ylsulfanylacetic acid
PubChem CID5334148
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-phenyl-2-phthalazin-1-ylsulfanylacetic acid
SMILESO=C(O)C(Sc1nncc2ccccc12)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)14(11-6-2-1-3-7-11)21-15-13-9-5-4-8-12(13)10-17-18-15/h1-10,14H,(H,19,20)
InChIKeyNBDVCFGPFZHFGK-UHFFFAOYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid?
The IUPAC name of 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid (CID 5334148) is 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid is O=C(O)C(Sc1nncc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid?
The InChIKey is NBDVCFGPFZHFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)14(11-6-2-1-3-7-11)21-15-13-9-5-4-8-12(13)10-17-18-15/h1-10,14H,(H,19,20).
What are the key properties of 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid?
2-phenyl-2-phthalazin-1-ylsulfanylacetic acid has a molecular weight of 296.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phthalazin-1-ylsulfanylacetic acid is sourced from PubChem (CID 5334148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).