4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one

C17H18N2O2S — CID 173407513

IUPAC4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=CC=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O
InChIInChI=1S/C17H18N2O2S/c1-4-6-13-7-5-8-14(17(13)22-21)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20)
InChIKeyORCMSPQPGRVDAG-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.97
Rot. Bonds3

About 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407513) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407513
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=CC=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O
InChIInChI=1S/C17H18N2O2S/c1-4-6-13-7-5-8-14(17(13)22-21)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20)
InChIKeyORCMSPQPGRVDAG-UHFFFAOYSA-N
XLogP1.97
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 173407513) is 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one is C#CCC1=CC=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O.
What is the InChIKey of 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ORCMSPQPGRVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-6-13-7-5-8-14(17(13)22-21)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20).
What are the key properties of 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 314.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).