2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

C6H5BrN2O2S — CID 83867193

IUPAC2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1[nH]c(=S)ncc1Br
InChIInChI=1S/C6H5BrN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyNXYIWKSJVFYULG-UHFFFAOYSA-N
MW249.09 g/mol
LogP1.53
Rot. Bonds2

About 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (PubChem CID 83867193) has the molecular formula C6H5BrN2O2S and a molecular weight of 249.09 g/mol. Its IUPAC name is 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
PubChem CID83867193
Molecular FormulaC6H5BrN2O2S
Molecular Weight249.09 g/mol
Exact Mass247.93
IUPAC Name2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1[nH]c(=S)ncc1Br
InChIInChI=1S/C6H5BrN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyNXYIWKSJVFYULG-UHFFFAOYSA-N
XLogP1.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (CID 83867193) is 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is O=C(O)Cc1[nH]c(=S)ncc1Br.
What is the InChIKey of 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is NXYIWKSJVFYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2S/c7-3-2-8-6(12)9-4(3)1-5(10)11/h2H,1H2,(H,10,11)(H,8,9,12).
What are the key properties of 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 249.09 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 83867193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).