3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine

C21H22N2S — CID 43936932

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine
SMILESCCc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)cc1
InChIInChI=1S/C21H22N2S/c1-4-17-7-9-18(10-8-17)20-11-12-21(23-22-20)24-14-19-13-15(2)5-6-16(19)3/h5-13H,4,14H2,1-3H3
InChIKeyBABIIAWUVVDZTR-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.62
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine

3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine (PubChem CID 43936932) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine
PubChem CID43936932
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine
SMILESCCc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)cc1
InChIInChI=1S/C21H22N2S/c1-4-17-7-9-18(10-8-17)20-11-12-21(23-22-20)24-14-19-13-15(2)5-6-16(19)3/h5-13H,4,14H2,1-3H3
InChIKeyBABIIAWUVVDZTR-UHFFFAOYSA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine (CID 43936932) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine is CCc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)cc1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine?
The InChIKey is BABIIAWUVVDZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-4-17-7-9-18(10-8-17)20-11-12-21(23-22-20)24-14-19-13-15(2)5-6-16(19)3/h5-13H,4,14H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine?
3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine has a molecular weight of 334.49 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine is sourced from PubChem (CID 43936932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).