methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

C8H9BrN2O3S — CID 81092562

IUPACmethyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nccc(=O)[nH]1
InChIInChI=1S/C8H9BrN2O3S/c1-14-7(13)5(9)4-15-8-10-3-2-6(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeySJUFGYBEYRUDLP-UHFFFAOYSA-N
MW293.14 g/mol
LogP0.80
Rot. Bonds4

About methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 81092562) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID81092562
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Namemethyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(Br)CSc1nccc(=O)[nH]1
InChIInChI=1S/C8H9BrN2O3S/c1-14-7(13)5(9)4-15-8-10-3-2-6(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeySJUFGYBEYRUDLP-UHFFFAOYSA-N
XLogP0.80
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 81092562) is methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)C(Br)CSc1nccc(=O)[nH]1.
What is the InChIKey of methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is SJUFGYBEYRUDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c1-14-7(13)5(9)4-15-8-10-3-2-6(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12).
What are the key properties of methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 293.14 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 81092562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).