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

C10H10N2O3S — CID 153342171

IUPAC5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S
InChIInChI=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
InChIKeyKSQYPPQIBAFVJA-MQWKRIRWSA-N
MW238.27 g/mol
LogP0.51
Rot. Bonds1

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 Name5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID153342171
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESC#Cc1cn(C2CC[C@@H](O)O2)c(=O)[nH]c1=S
InChIInChI=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
InChIKeyKSQYPPQIBAFVJA-MQWKRIRWSA-N
XLogP0.51
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
(6-chloro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethanol;ethane;5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342169
CID 171528932
CID 171528932
CID 153342045
CID 153342045
CID 156804258
CID 156804258
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
CID 171529054
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
CID 171529083
CID 171529083
CID 171528701
CID 171528701
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611

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).