2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one

C14H16N2O3S — CID 139019555

IUPAC2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one
SMILESCc1cccc2cnn(C3CCCS(=O)(=O)C3)c(=O)c12
InChIInChI=1S/C14H16N2O3S/c1-10-4-2-5-11-8-15-16(14(17)13(10)11)12-6-3-7-20(18,19)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyYNXCBNIQWUQEOF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.45
Rot. Bonds1

About 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one

2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one (PubChem CID 139019555) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one
PubChem CID139019555
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one
SMILESCc1cccc2cnn(C3CCCS(=O)(=O)C3)c(=O)c12
InChIInChI=1S/C14H16N2O3S/c1-10-4-2-5-11-8-15-16(14(17)13(10)11)12-6-3-7-20(18,19)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyYNXCBNIQWUQEOF-UHFFFAOYSA-N
XLogP1.45
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine
CID 63921845
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
6-cyclopropyl-N-(2,6-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25497379
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
CID 115552160
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
CID 63921778
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
CID 82545681
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one (CID 139019555) is 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one is Cc1cccc2cnn(C3CCCS(=O)(=O)C3)c(=O)c12.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one?
The InChIKey is YNXCBNIQWUQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-4-2-5-11-8-15-16(14(17)13(10)11)12-6-3-7-20(18,19)9-12/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one?
2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one has a molecular weight of 292.36 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-8-methylphthalazin-1-one is sourced from PubChem (CID 139019555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).