3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine

C19H16N2O2S — CID 7206318

IUPAC3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H16N2O2S/c1-13-4-2-3-5-15(13)11-24-19-9-7-16(20-21-19)14-6-8-17-18(10-14)23-12-22-17/h2-10H,11-12H2,1H3
InChIKeyNIKJAKCKBNRSGG-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.47
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine

3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine (PubChem CID 7206318) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
PubChem CID7206318
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H16N2O2S/c1-13-4-2-3-5-15(13)11-24-19-9-7-16(20-21-19)14-6-8-17-18(10-14)23-12-22-17/h2-10H,11-12H2,1H3
InChIKeyNIKJAKCKBNRSGG-UHFFFAOYSA-N
XLogP4.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine (CID 7206318) is 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine is Cc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine?
The InChIKey is NIKJAKCKBNRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-4-2-3-5-15(13)11-24-19-9-7-16(20-21-19)14-6-8-17-18(10-14)23-12-22-17/h2-10H,11-12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine?
3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine has a molecular weight of 336.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine is sourced from PubChem (CID 7206318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).