6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine

C13H11ClN4S — CID 151822341

IUPAC6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine
SMILESClc1cccc(CCSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H11ClN4S/c14-10-3-1-2-9(6-10)4-5-19-13-11-12(16-7-15-11)17-8-18-13/h1-3,6-8H,4-5H2,(H,15,16,17,18)
InChIKeySCWWIAUMSPJKBG-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.34
Rot. Bonds4

About 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine

6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine (PubChem CID 151822341) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine
PubChem CID151822341
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine
SMILESClc1cccc(CCSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H11ClN4S/c14-10-3-1-2-9(6-10)4-5-19-13-11-12(16-7-15-11)17-8-18-13/h1-3,6-8H,4-5H2,(H,15,16,17,18)
InChIKeySCWWIAUMSPJKBG-UHFFFAOYSA-N
XLogP3.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine?
The IUPAC name of 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine (CID 151822341) is 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine is Clc1cccc(CCSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine?
The InChIKey is SCWWIAUMSPJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-10-3-1-2-9(6-10)4-5-19-13-11-12(16-7-15-11)17-8-18-13/h1-3,6-8H,4-5H2,(H,15,16,17,18).
What are the key properties of 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine?
6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine has a molecular weight of 290.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine is sourced from PubChem (CID 151822341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).