6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one

C12H15F3N4OS — CID 59853838

IUPAC6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
SMILESCCCCCn1c(=O)nc(SC)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21-2)18-11(19)20)16-10(17-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17)
InChIKeyIKUJUONCYZTGSH-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.05
Rot. Bonds5

About 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one

6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one (PubChem CID 59853838) has the molecular formula C12H15F3N4OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
PubChem CID59853838
Molecular FormulaC12H15F3N4OS
Molecular Weight320.34 g/mol
Exact Mass320.09
IUPAC Name6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
SMILESCCCCCn1c(=O)nc(SC)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21-2)18-11(19)20)16-10(17-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17)
InChIKeyIKUJUONCYZTGSH-UHFFFAOYSA-N
XLogP3.05
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one?
The IUPAC name of 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one (CID 59853838) is 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one.
What is the SMILES notation for 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one?
The canonical SMILES for 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one is CCCCCn1c(=O)nc(SC)c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one?
The InChIKey is IKUJUONCYZTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4OS/c1-3-4-5-6-19-8-7(9(21-2)18-11(19)20)16-10(17-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17).
What are the key properties of 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one?
6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one has a molecular weight of 320.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one is sourced from PubChem (CID 59853838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).