ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one

C8H14N2O2S — CID 171500307

IUPACethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCC.Cn1cc(CO)c(=O)[nH]c1=S
InChIInChI=1S/C6H8N2O2S.C2H6/c1-8-2-4(3-9)5(10)7-6(8)11;1-2/h2,9H,3H2,1H3,(H,7,10,11);1-2H3
InChIKeyLZBCHBNVJKHBMA-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.96
Rot. Bonds1

About ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one

ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 171500307) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Nameethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID171500307
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Nameethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCC.Cn1cc(CO)c(=O)[nH]c1=S
InChIInChI=1S/C6H8N2O2S.C2H6/c1-8-2-4(3-9)5(10)7-6(8)11;1-2/h2,9H,3H2,1H3,(H,7,10,11);1-2H3
InChIKeyLZBCHBNVJKHBMA-UHFFFAOYSA-N
XLogP0.96
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 171500307) is ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one is CC.Cn1cc(CO)c(=O)[nH]c1=S.
What is the InChIKey of ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LZBCHBNVJKHBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.C2H6/c1-8-2-4(3-9)5(10)7-6(8)11;1-2/h2,9H,3H2,1H3,(H,7,10,11);1-2H3.
What are the key properties of ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one?
ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 202.28 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(hydroxymethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 171500307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).