2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone

C19H13FN2O3S — CID 7206325

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O3S/c20-14-4-1-12(2-5-14)16(23)10-26-19-8-6-15(21-22-19)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2
InChIKeyGHRCYSFJCXNUGA-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.99
Rot. Bonds5

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 7206325) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID7206325
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O3S/c20-14-4-1-12(2-5-14)16(23)10-26-19-8-6-15(21-22-19)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2
InChIKeyGHRCYSFJCXNUGA-UHFFFAOYSA-N
XLogP3.99
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone (CID 7206325) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is GHRCYSFJCXNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c20-14-4-1-12(2-5-14)16(23)10-26-19-8-6-15(21-22-19)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 368.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 7206325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).