8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine

C13H18N4O2S2 — CID 167837837

IUPAC8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine
SMILESO=S(=O)(CCSc1nc2ncncc2[nH]1)C1CCCCC1
InChIInChI=1S/C13H18N4O2S2/c18-21(19,10-4-2-1-3-5-10)7-6-20-13-16-11-8-14-9-15-12(11)17-13/h8-10H,1-7H2,(H,14,15,16,17)
InChIKeyJAFQFMCUOHTSLG-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.19
Rot. Bonds5

About 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine

8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine (PubChem CID 167837837) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine.

Molecular Properties

Compound Name8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine
PubChem CID167837837
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine
SMILESO=S(=O)(CCSc1nc2ncncc2[nH]1)C1CCCCC1
InChIInChI=1S/C13H18N4O2S2/c18-21(19,10-4-2-1-3-5-10)7-6-20-13-16-11-8-14-9-15-12(11)17-13/h8-10H,1-7H2,(H,14,15,16,17)
InChIKeyJAFQFMCUOHTSLG-UHFFFAOYSA-N
XLogP2.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine?
The IUPAC name of 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine (CID 167837837) is 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine.
What is the SMILES notation for 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine?
The canonical SMILES for 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine is O=S(=O)(CCSc1nc2ncncc2[nH]1)C1CCCCC1.
What is the InChIKey of 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine?
The InChIKey is JAFQFMCUOHTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c18-21(19,10-4-2-1-3-5-10)7-6-20-13-16-11-8-14-9-15-12(11)17-13/h8-10H,1-7H2,(H,14,15,16,17).
What are the key properties of 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine?
8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine has a molecular weight of 326.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclohexylsulfonylethylsulfanyl)-7H-purine is sourced from PubChem (CID 167837837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).