1-[(3-methylphenyl)methylsulfanyl]phthalazine

C16H14N2S — CID 6407674

IUPAC1-[(3-methylphenyl)methylsulfanyl]phthalazine
SMILESCc1cccc(CSc2nncc3ccccc23)c1
InChIInChI=1S/C16H14N2S/c1-12-5-4-6-13(9-12)11-19-16-15-8-3-2-7-14(15)10-17-18-16/h2-10H,11H2,1H3
InChIKeyGDKLSMKNRBCQSV-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.23
Rot. Bonds3

About 1-[(3-methylphenyl)methylsulfanyl]phthalazine

1-[(3-methylphenyl)methylsulfanyl]phthalazine (PubChem CID 6407674) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfanyl]phthalazine
PubChem CID6407674
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name1-[(3-methylphenyl)methylsulfanyl]phthalazine
SMILESCc1cccc(CSc2nncc3ccccc23)c1
InChIInChI=1S/C16H14N2S/c1-12-5-4-6-13(9-12)11-19-16-15-8-3-2-7-14(15)10-17-18-16/h2-10H,11H2,1H3
InChIKeyGDKLSMKNRBCQSV-UHFFFAOYSA-N
XLogP4.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]phthalazine?
The IUPAC name of 1-[(3-methylphenyl)methylsulfanyl]phthalazine (CID 6407674) is 1-[(3-methylphenyl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfanyl]phthalazine?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfanyl]phthalazine is Cc1cccc(CSc2nncc3ccccc23)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfanyl]phthalazine?
The InChIKey is GDKLSMKNRBCQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-12-5-4-6-13(9-12)11-19-16-15-8-3-2-7-14(15)10-17-18-16/h2-10H,11H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methylsulfanyl]phthalazine?
1-[(3-methylphenyl)methylsulfanyl]phthalazine has a molecular weight of 266.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfanyl]phthalazine is sourced from PubChem (CID 6407674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).