6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid

C10H14N2O4S — CID 91113896

IUPAC6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)cc(=O)[nH]c1=S
InChIInChI=1S/C10H14N2O4S/c13-7-6-8(14)12(10(17)11-7)5-3-1-2-4-9(15)16/h6,14H,1-5H2,(H,15,16)(H,11,13,17)
InChIKeyCXDFLRFHWARRSW-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.26
Rot. Bonds6

About 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid

6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid (PubChem CID 91113896) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid
PubChem CID91113896
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)cc(=O)[nH]c1=S
InChIInChI=1S/C10H14N2O4S/c13-7-6-8(14)12(10(17)11-7)5-3-1-2-4-9(15)16/h6,14H,1-5H2,(H,15,16)(H,11,13,17)
InChIKeyCXDFLRFHWARRSW-UHFFFAOYSA-N
XLogP1.26
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
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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Related Compounds

6-(6-Hydroxy-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 54020445

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid?
The IUPAC name of 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid (CID 91113896) is 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid is O=C(O)CCCCCn1c(O)cc(=O)[nH]c1=S.
What is the InChIKey of 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid?
The InChIKey is CXDFLRFHWARRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-7-6-8(14)12(10(17)11-7)5-3-1-2-4-9(15)16/h6,14H,1-5H2,(H,15,16)(H,11,13,17).
What are the key properties of 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid?
6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 91113896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).