3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one

C14H16N2OS — CID 6409028

IUPAC3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nncc2ccccc12
InChIInChI=1S/C14H16N2OS/c1-14(2,3)12(17)9-18-13-11-7-5-4-6-10(11)8-15-16-13/h4-8H,9H2,1-3H3
InChIKeyIQNQSCNLILIMHN-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.34
Rot. Bonds3

About 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one

3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one (PubChem CID 6409028) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one
PubChem CID6409028
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nncc2ccccc12
InChIInChI=1S/C14H16N2OS/c1-14(2,3)12(17)9-18-13-11-7-5-4-6-10(11)8-15-16-13/h4-8H,9H2,1-3H3
InChIKeyIQNQSCNLILIMHN-UHFFFAOYSA-N
XLogP3.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phthalazine, 1-(phenylthio)-
CID 6410698
2-(Phthalazin-1-ylsulfanyl)-1-(piperidin-1-yl)ethanone
CID 2319922
N-cyclohexyl-N-methyl-2-phthalazin-1-ylsulfanylacetamide
CID 6408961
1-Methylthiophthalazine
CID 600663
1,4-Di(isopropyl-thio)phthalazine
CID 6412204
Acetic acid, 2-(1-phthalazinylthio)-
CID 3776754
1-Phenyl-2-phthalazinylthioethan-1-one
CID 6418402
1-Methylsulfonylphthalazine
CID 14909477
1-(4,4-Difluorobut-3-enylsulfanyl)phthalazine
CID 21850521
3-Phthalazin-1-ylsulfanylprop-1-en-2-yl hypofluorite
CID 143815385
2-Phthalazin-1-ylsulfanylacetamide
CID 722469
[(3-Methylphenyl)methylthio]phthalazine
CID 6407674

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one (CID 6409028) is 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one is CC(C)(C)C(=O)CSc1nncc2ccccc12.
What is the InChIKey of 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one?
The InChIKey is IQNQSCNLILIMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(2,3)12(17)9-18-13-11-7-5-4-6-10(11)8-15-16-13/h4-8H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one?
3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one has a molecular weight of 260.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phthalazin-1-ylsulfanylbutan-2-one is sourced from PubChem (CID 6409028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).