1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one

C9H10N2O3S — CID 5204910

IUPAC1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1C1C=CC(CO)O1
InChIInChI=1S/C9H10N2O3S/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13/h1-4,6,8,12H,5H2,(H,10,13,15)
InChIKeyBGYINAMLWJTHHK-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.35
Rot. Bonds2

About 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one

1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 5204910) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID5204910
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1C1C=CC(CO)O1
InChIInChI=1S/C9H10N2O3S/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13/h1-4,6,8,12H,5H2,(H,10,13,15)
InChIKeyBGYINAMLWJTHHK-UHFFFAOYSA-N
XLogP0.35
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 727958
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 10466814
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 158161311
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18651937
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996
1-[(2R,4S,5R)-3-fluoro-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449962
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 5204910) is 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1C1C=CC(CO)O1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is BGYINAMLWJTHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c12-5-6-1-2-8(14-6)11-4-3-7(15)10-9(11)13/h1-4,6,8,12H,5H2,(H,10,13,15).
What are the key properties of 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one?
1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 226.26 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 5204910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).