1-ethylsulfanyl-4-(4-methylphenyl)phthalazine

C17H16N2S — CID 2881093

IUPAC1-ethylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C17H16N2S/c1-3-20-17-15-7-5-4-6-14(15)16(18-19-17)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyNIFMWRGSCOJECV-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.72
Rot. Bonds3

About 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine

1-ethylsulfanyl-4-(4-methylphenyl)phthalazine (PubChem CID 2881093) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine.

Molecular Properties

Compound Name1-ethylsulfanyl-4-(4-methylphenyl)phthalazine
PubChem CID2881093
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name1-ethylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C17H16N2S/c1-3-20-17-15-7-5-4-6-14(15)16(18-19-17)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyNIFMWRGSCOJECV-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine?
The IUPAC name of 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine (CID 2881093) is 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine.
What is the SMILES notation for 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine?
The canonical SMILES for 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine is CCSc1nnc(-c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine?
The InChIKey is NIFMWRGSCOJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-3-20-17-15-7-5-4-6-14(15)16(18-19-17)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine?
1-ethylsulfanyl-4-(4-methylphenyl)phthalazine has a molecular weight of 280.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-(4-methylphenyl)phthalazine is sourced from PubChem (CID 2881093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).