4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

C13H16N2O2S — CID 88681438

IUPAC4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1C1C=CC(C)=CC1=S=O
InChIInChI=1S/C13H16N2O2S/c1-3-9-7-12(16)14-15-13(9)10-5-4-8(2)6-11(10)18-17/h4-6,9-10H,3,7H2,1-2H3,(H,14,16)
InChIKeyAXJBJMNTLKIFFA-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.41
Rot. Bonds2

About 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 88681438) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID88681438
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1C1C=CC(C)=CC1=S=O
InChIInChI=1S/C13H16N2O2S/c1-3-9-7-12(16)14-15-13(9)10-5-4-8(2)6-11(10)18-17/h4-6,9-10H,3,7H2,1-2H3,(H,14,16)
InChIKeyAXJBJMNTLKIFFA-UHFFFAOYSA-N
XLogP1.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 88681438) is 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1C1C=CC(C)=CC1=S=O.
What is the InChIKey of 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is AXJBJMNTLKIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-9-7-12(16)14-15-13(9)10-5-4-8(2)6-11(10)18-17/h4-6,9-10H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 264.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 88681438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).