6-benzylsulfanyl-1-ethylphthalazine

C17H16N2S — CID 174867586

IUPAC6-benzylsulfanyl-1-ethylphthalazine
SMILESCCc1nncc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C17H16N2S/c1-2-17-16-9-8-15(10-14(16)11-18-19-17)20-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyUOUBLTLKQOVEAG-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.48
Rot. Bonds4

About 6-benzylsulfanyl-1-ethylphthalazine

6-benzylsulfanyl-1-ethylphthalazine (PubChem CID 174867586) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-ethylphthalazine.

Molecular Properties

Compound Name6-benzylsulfanyl-1-ethylphthalazine
PubChem CID174867586
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name6-benzylsulfanyl-1-ethylphthalazine
SMILESCCc1nncc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C17H16N2S/c1-2-17-16-9-8-15(10-14(16)11-18-19-17)20-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyUOUBLTLKQOVEAG-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-ethylphthalazine?
The IUPAC name of 6-benzylsulfanyl-1-ethylphthalazine (CID 174867586) is 6-benzylsulfanyl-1-ethylphthalazine.
What is the SMILES notation for 6-benzylsulfanyl-1-ethylphthalazine?
The canonical SMILES for 6-benzylsulfanyl-1-ethylphthalazine is CCc1nncc2cc(SCc3ccccc3)ccc12.
What is the InChIKey of 6-benzylsulfanyl-1-ethylphthalazine?
The InChIKey is UOUBLTLKQOVEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-17-16-9-8-15(10-14(16)11-18-19-17)20-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of 6-benzylsulfanyl-1-ethylphthalazine?
6-benzylsulfanyl-1-ethylphthalazine has a molecular weight of 280.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-ethylphthalazine is sourced from PubChem (CID 174867586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).