6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate

C13H20N2O3S — CID 169034368

IUPAC6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate
SMILESCCC(=O)OCCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H20N2O3S/c1-2-12(17)18-10-6-4-3-5-8-15-9-7-11(16)14-13(15)19/h7,9H,2-6,8,10H2,1H3,(H,14,16,19)
InChIKeyDLPQYJGBVHLQJW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.42
Rot. Bonds8

About 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate

6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate (PubChem CID 169034368) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate
PubChem CID169034368
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate
SMILESCCC(=O)OCCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C13H20N2O3S/c1-2-12(17)18-10-6-4-3-5-8-15-9-7-11(16)14-13(15)19/h7,9H,2-6,8,10H2,1H3,(H,14,16,19)
InChIKeyDLPQYJGBVHLQJW-UHFFFAOYSA-N
XLogP2.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate?
The IUPAC name of 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate (CID 169034368) is 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate?
The canonical SMILES for 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate is CCC(=O)OCCCCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate?
The InChIKey is DLPQYJGBVHLQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-12(17)18-10-6-4-3-5-8-15-9-7-11(16)14-13(15)19/h7,9H,2-6,8,10H2,1H3,(H,14,16,19).
What are the key properties of 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate?
6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate has a molecular weight of 284.38 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl propanoate is sourced from PubChem (CID 169034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).