1-(4-chlorophenyl)-4-ethylsulfanylphthalazine

C16H13ClN2S — CID 2881132

IUPAC1-(4-chlorophenyl)-4-ethylsulfanylphthalazine
SMILESCCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C16H13ClN2S/c1-2-20-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3
InChIKeyRDAVMTSRFXQOEB-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.06
Rot. Bonds3

About 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine

1-(4-chlorophenyl)-4-ethylsulfanylphthalazine (PubChem CID 2881132) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-ethylsulfanylphthalazine
PubChem CID2881132
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name1-(4-chlorophenyl)-4-ethylsulfanylphthalazine
SMILESCCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C16H13ClN2S/c1-2-20-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3
InChIKeyRDAVMTSRFXQOEB-UHFFFAOYSA-N
XLogP5.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine?
The IUPAC name of 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine (CID 2881132) is 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine is CCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine?
The InChIKey is RDAVMTSRFXQOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-2-20-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine?
1-(4-chlorophenyl)-4-ethylsulfanylphthalazine has a molecular weight of 300.81 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-ethylsulfanylphthalazine is sourced from PubChem (CID 2881132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).