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

C12H14N2O2S — CID 88601390

IUPAC4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(=S=O)C(C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9(10(5-7)17-16)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15)
InChIKeyLCMHOMMWRFYYGG-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.02
Rot. Bonds1

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

4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 88601390) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID88601390
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(=S=O)C(C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9(10(5-7)17-16)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15)
InChIKeyLCMHOMMWRFYYGG-UHFFFAOYSA-N
XLogP1.02
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.02
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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Related Compounds

CID 68248453
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CID 88601089
CID 88601089
CID 88681438
CID 88681438
CID 142842094
CID 142842094
CID 159997452
CID 159997452
CID 173407470
CID 173407470
CID 173407513
CID 173407513
CID 173407596
CID 173407596
CID 173407619
CID 173407619
CID 173407694
CID 173407694
CID 173407823
CID 173407823

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 88601390) is 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is CC1=CC(=S=O)C(C2=NNC(=O)CC2C)C=C1.
What is the InChIKey of 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LCMHOMMWRFYYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-3-4-9(10(5-7)17-16)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15).
What are the key properties of 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 250.32 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 88601390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).