8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine

C13H12ClN5OS — CID 597546

IUPAC8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCOc3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C13H12ClN5OS/c14-8-1-3-9(4-2-8)20-5-6-21-13-18-10-11(15)16-7-17-12(10)19-13/h1-4,7H,5-6H2,(H3,15,16,17,18,19)
InChIKeyMGRVLCVYSZXKHE-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.76
Rot. Bonds5

About 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine

8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine (PubChem CID 597546) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine
PubChem CID597546
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCCOc3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C13H12ClN5OS/c14-8-1-3-9(4-2-8)20-5-6-21-13-18-10-11(15)16-7-17-12(10)19-13/h1-4,7H,5-6H2,(H3,15,16,17,18,19)
InChIKeyMGRVLCVYSZXKHE-UHFFFAOYSA-N
XLogP2.76
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine (CID 597546) is 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(SCCOc3ccc(Cl)cc3)[nH]c12.
What is the InChIKey of 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine?
The InChIKey is MGRVLCVYSZXKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c14-8-1-3-9(4-2-8)20-5-6-21-13-18-10-11(15)16-7-17-12(10)19-13/h1-4,7H,5-6H2,(H3,15,16,17,18,19).
What are the key properties of 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine?
8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine has a molecular weight of 321.79 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 597546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).