2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one

C8H12N2O2S — CID 14317824

IUPAC2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
SMILESCOC(C)(CS)c1nccc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-8(5-13,12-2)7-9-4-3-6(11)10-7/h3-4,13H,5H2,1-2H3,(H,9,10,11)
InChIKeyFAOYHQCSGCNBLY-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.56
Rot. Bonds3

About 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one

2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 14317824) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
PubChem CID14317824
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
SMILESCOC(C)(CS)c1nccc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-8(5-13,12-2)7-9-4-3-6(11)10-7/h3-4,13H,5H2,1-2H3,(H,9,10,11)
InChIKeyFAOYHQCSGCNBLY-UHFFFAOYSA-N
XLogP0.56
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxypropan-2-yl)-1H-pyrimidin-6-one
CID 79202604
2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
CID 116705564
2-(2-methoxybutan-2-yl)-1H-pyrimidin-6-one
CID 116744918
2-(2-ethoxybutan-2-yl)-1H-pyrimidin-6-one
CID 116744919
2-(3-methoxypentan-3-yl)-1H-pyrimidin-6-one
CID 116744920
2-(2-propan-2-yloxypropan-2-yl)-1H-pyrimidin-6-one
CID 133621331

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one (CID 14317824) is 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one is COC(C)(CS)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is FAOYHQCSGCNBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(5-13,12-2)7-9-4-3-6(11)10-7/h3-4,13H,5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 200.26 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-1-sulfanylpropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 14317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).