2-phenyl-2-phthalazin-1-ylsulfanylacetate

C16H11N2O2S- — CID 6412325

IUPAC2-phenyl-2-phthalazin-1-ylsulfanylacetate
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)/p-1
InChIKeyNBDVCFGPFZHFGK-UHFFFAOYSA-M
MW295.34 g/mol
LogP2.21
Rot. Bonds4

About 2-phenyl-2-phthalazin-1-ylsulfanylacetate

2-phenyl-2-phthalazin-1-ylsulfanylacetate (PubChem CID 6412325) has the molecular formula C16H11N2O2S- and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-phenyl-2-phthalazin-1-ylsulfanylacetate.

Molecular Properties

Compound Name2-phenyl-2-phthalazin-1-ylsulfanylacetate
PubChem CID6412325
Molecular FormulaC16H11N2O2S-
Molecular Weight295.34 g/mol
Exact Mass295.05
IUPAC Name2-phenyl-2-phthalazin-1-ylsulfanylacetate
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)/p-1
InChIKeyNBDVCFGPFZHFGK-UHFFFAOYSA-M
XLogP2.21
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-phthalazin-1-ylsulfanylacetate?
The IUPAC name of 2-phenyl-2-phthalazin-1-ylsulfanylacetate (CID 6412325) is 2-phenyl-2-phthalazin-1-ylsulfanylacetate.
What is the SMILES notation for 2-phenyl-2-phthalazin-1-ylsulfanylacetate?
The canonical SMILES for 2-phenyl-2-phthalazin-1-ylsulfanylacetate is O=C([O-])C(Sc1nncc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-2-phthalazin-1-ylsulfanylacetate?
The InChIKey is NBDVCFGPFZHFGK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-phenyl-2-phthalazin-1-ylsulfanylacetate?
2-phenyl-2-phthalazin-1-ylsulfanylacetate has a molecular weight of 295.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-phthalazin-1-ylsulfanylacetate is sourced from PubChem (CID 6412325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).