5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C₁₀H₁₀N₂O₃S — CID 153342171

About 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 153342171) has the molecular formula C₁₀H₁₀N₂O₃S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

• Compound Name: 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
• PubChem CID: 153342171
• Molecular Formula: C₁₀H₁₀N₂O₃S
• Molecular Weight: 238.27 g/mol
• Exact Mass: 238.04
• IUPAC Name: 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
• SMILES: C#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S
• InChI: InChI=1S/C10H10N2O3S/c1-2-6-5-12(10(14)11-9(6)16)7-3-4-8(13)15-7/h1,5,7-8,13H,3-4H2,(H,11,14,16)/t7?,8-/m0/s1
• InChIKey: KSQYPPQIBAFVJA-MQWKRIRWSA-N
• XLogP: 0.51
• TPSA: 67.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.27
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?

The IUPAC name of 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 153342171) is 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

What is the SMILES notation for 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?

The canonical SMILES for 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is C#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S.

What is the InChIKey of 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?

The InChIKey is KSQYPPQIBAFVJA-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-6-5-12(10(14)11-9(6)16)7-3-4-8(13)15-7/h1,5,7-8,13H,3-4H2,(H,11,14,16)/t7?,8-/m0/s1.

What are the key properties of 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?

5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 238.27 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 153342171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153342171 — identifiers, structure, computed properties (public domain)

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