2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate

C10H11ClN4O2S — CID 12899590

IUPAC2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2S/c1-7(16)17-2-3-18-6-15-5-14-8-9(11)12-4-13-10(8)15/h4-5H,2-3,6H2,1H3
InChIKeyIFCSUTHKDBXWGF-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.73
Rot. Bonds5

About 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate

2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate (PubChem CID 12899590) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
PubChem CID12899590
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC Name2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCn1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2S/c1-7(16)17-2-3-18-6-15-5-14-8-9(11)12-4-13-10(8)15/h4-5H,2-3,6H2,1H3
InChIKeyIFCSUTHKDBXWGF-UHFFFAOYSA-N
XLogP1.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate?
The IUPAC name of 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate (CID 12899590) is 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate.
What is the SMILES notation for 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate?
The canonical SMILES for 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate is CC(=O)OCCSCn1cnc2c(Cl)ncnc21.
What is the InChIKey of 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate?
The InChIKey is IFCSUTHKDBXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c1-7(16)17-2-3-18-6-15-5-14-8-9(11)12-4-13-10(8)15/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate?
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate has a molecular weight of 286.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate is sourced from PubChem (CID 12899590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).