1-(3-chloropropylsulfanyl)phthalazine

C11H11ClN2S — CID 66126551

IUPAC1-(3-chloropropylsulfanyl)phthalazine
SMILESClCCCSc1nncc2ccccc12
InChIInChI=1S/C11H11ClN2S/c12-6-3-7-15-11-10-5-2-1-4-9(10)8-13-14-11/h1-2,4-5,8H,3,6-7H2
InChIKeyRPOPTKGOIOCQGC-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.35
Rot. Bonds4

About 1-(3-chloropropylsulfanyl)phthalazine

1-(3-chloropropylsulfanyl)phthalazine (PubChem CID 66126551) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 1-(3-chloropropylsulfanyl)phthalazine.

Molecular Properties

Compound Name1-(3-chloropropylsulfanyl)phthalazine
PubChem CID66126551
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name1-(3-chloropropylsulfanyl)phthalazine
SMILESClCCCSc1nncc2ccccc12
InChIInChI=1S/C11H11ClN2S/c12-6-3-7-15-11-10-5-2-1-4-9(10)8-13-14-11/h1-2,4-5,8H,3,6-7H2
InChIKeyRPOPTKGOIOCQGC-UHFFFAOYSA-N
XLogP3.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfanyl)phthalazine?
The IUPAC name of 1-(3-chloropropylsulfanyl)phthalazine (CID 66126551) is 1-(3-chloropropylsulfanyl)phthalazine.
What is the SMILES notation for 1-(3-chloropropylsulfanyl)phthalazine?
The canonical SMILES for 1-(3-chloropropylsulfanyl)phthalazine is ClCCCSc1nncc2ccccc12.
What is the InChIKey of 1-(3-chloropropylsulfanyl)phthalazine?
The InChIKey is RPOPTKGOIOCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c12-6-3-7-15-11-10-5-2-1-4-9(10)8-13-14-11/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-(3-chloropropylsulfanyl)phthalazine?
1-(3-chloropropylsulfanyl)phthalazine has a molecular weight of 238.74 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfanyl)phthalazine is sourced from PubChem (CID 66126551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).