2-(1-sulfanylethyl)-1H-pyrimidin-6-one

C6H8N2OS — CID 155019617

IUPAC2-(1-sulfanylethyl)-1H-pyrimidin-6-one
SMILESCC(S)c1nccc(=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-4(10)6-7-3-2-5(9)8-6/h2-4,10H,1H3,(H,7,8,9)
InChIKeyUJAMKLLPVWWNOY-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.76
Rot. Bonds1

About 2-(1-sulfanylethyl)-1H-pyrimidin-6-one

2-(1-sulfanylethyl)-1H-pyrimidin-6-one (PubChem CID 155019617) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-(1-sulfanylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-sulfanylethyl)-1H-pyrimidin-6-one
PubChem CID155019617
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name2-(1-sulfanylethyl)-1H-pyrimidin-6-one
SMILESCC(S)c1nccc(=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-4(10)6-7-3-2-5(9)8-6/h2-4,10H,1H3,(H,7,8,9)
InChIKeyUJAMKLLPVWWNOY-UHFFFAOYSA-N
XLogP0.76
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfanylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-sulfanylethyl)-1H-pyrimidin-6-one (CID 155019617) is 2-(1-sulfanylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-sulfanylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-sulfanylethyl)-1H-pyrimidin-6-one is CC(S)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(1-sulfanylethyl)-1H-pyrimidin-6-one?
The InChIKey is UJAMKLLPVWWNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(10)6-7-3-2-5(9)8-6/h2-4,10H,1H3,(H,7,8,9).
What are the key properties of 2-(1-sulfanylethyl)-1H-pyrimidin-6-one?
2-(1-sulfanylethyl)-1H-pyrimidin-6-one has a molecular weight of 156.21 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).