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

C11H13F3N4OS — CID 59853799

IUPAC3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
SMILESCCCCCn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4OS/c1-2-3-4-5-18-7-6(8(20)17-10(18)19)15-9(16-7)11(12,13)14/h2-5H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyDGOUNYWNNLZRHR-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.99
Rot. Bonds4

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

3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one (PubChem CID 59853799) has the molecular formula C11H13F3N4OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one.

Molecular Properties

Compound Name3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
PubChem CID59853799
Molecular FormulaC11H13F3N4OS
Molecular Weight306.31 g/mol
Exact Mass306.08
IUPAC Name3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one
SMILESCCCCCn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4OS/c1-2-3-4-5-18-7-6(8(20)17-10(18)19)15-9(16-7)11(12,13)14/h2-5H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyDGOUNYWNNLZRHR-UHFFFAOYSA-N
XLogP2.99
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The IUPAC name of 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one (CID 59853799) is 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one.
What is the SMILES notation for 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The canonical SMILES for 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one is CCCCCn1c(=O)[nH]c(=S)c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
The InChIKey is DGOUNYWNNLZRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4OS/c1-2-3-4-5-18-7-6(8(20)17-10(18)19)15-9(16-7)11(12,13)14/h2-5H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one?
3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one has a molecular weight of 306.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-sulfanylidene-8-(trifluoromethyl)-7H-purin-2-one is sourced from PubChem (CID 59853799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).