1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine

C22H16Cl2N2S2 — CID 102309856

IUPAC1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nnc(SCc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16Cl2N2S2/c23-17-9-5-15(6-10-17)13-27-21-19-3-1-2-4-20(19)22(26-25-21)28-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2
InChIKeyRRDINXJZDNURAK-UHFFFAOYSA-N
MW443.42 g/mol
LogP7.52
Rot. Bonds6

About 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine

1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine (PubChem CID 102309856) has the molecular formula C22H16Cl2N2S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
PubChem CID102309856
Molecular FormulaC22H16Cl2N2S2
Molecular Weight443.42 g/mol
Exact Mass442.01
IUPAC Name1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nnc(SCc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16Cl2N2S2/c23-17-9-5-15(6-10-17)13-27-21-19-3-1-2-4-20(19)22(26-25-21)28-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2
InChIKeyRRDINXJZDNURAK-UHFFFAOYSA-N
XLogP7.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine?
The IUPAC name of 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine (CID 102309856) is 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine?
The canonical SMILES for 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine is Clc1ccc(CSc2nnc(SCc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine?
The InChIKey is RRDINXJZDNURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2S2/c23-17-9-5-15(6-10-17)13-27-21-19-3-1-2-4-20(19)22(26-25-21)28-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2.
What are the key properties of 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine?
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine has a molecular weight of 443.42 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine is sourced from PubChem (CID 102309856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).