8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione

C14H11F3N4O2S — CID 69450757

IUPAC8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione
SMILESCCSc1nc2c(=O)[nH]c(=O)[nH]c2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4O2S/c1-2-24-13-18-9-10(19-12(23)20-11(9)22)21(13)8-5-3-7(4-6-8)14(15,16)17/h3-6H,2H2,1H3,(H2,19,20,22,23)
InChIKeyOWFDGRXYOIYGTK-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.53
Rot. Bonds3

About 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione

8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione (PubChem CID 69450757) has the molecular formula C14H11F3N4O2S and a molecular weight of 356.33 g/mol. Its IUPAC name is 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione
PubChem CID69450757
Molecular FormulaC14H11F3N4O2S
Molecular Weight356.33 g/mol
Exact Mass356.06
IUPAC Name8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione
SMILESCCSc1nc2c(=O)[nH]c(=O)[nH]c2n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4O2S/c1-2-24-13-18-9-10(19-12(23)20-11(9)22)21(13)8-5-3-7(4-6-8)14(15,16)17/h3-6H,2H2,1H3,(H2,19,20,22,23)
InChIKeyOWFDGRXYOIYGTK-UHFFFAOYSA-N
XLogP2.53
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione (CID 69450757) is 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione is CCSc1nc2c(=O)[nH]c(=O)[nH]c2n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione?
The InChIKey is OWFDGRXYOIYGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S/c1-2-24-13-18-9-10(19-12(23)20-11(9)22)21(13)8-5-3-7(4-6-8)14(15,16)17/h3-6H,2H2,1H3,(H2,19,20,22,23).
What are the key properties of 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione?
8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione has a molecular weight of 356.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-9-[4-(trifluoromethyl)phenyl]-3H-purine-2,6-dione is sourced from PubChem (CID 69450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).