3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid

C7H7BrN2O2S — CID 63873190

IUPAC3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncc(Br)cn1
InChIInChI=1S/C7H7BrN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyRTDQAKWFKMEKKD-UHFFFAOYSA-N
MW263.12 g/mol
LogP1.81
Rot. Bonds4

About 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid

3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 63873190) has the molecular formula C7H7BrN2O2S and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID63873190
Molecular FormulaC7H7BrN2O2S
Molecular Weight263.12 g/mol
Exact Mass261.94
IUPAC Name3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncc(Br)cn1
InChIInChI=1S/C7H7BrN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyRTDQAKWFKMEKKD-UHFFFAOYSA-N
XLogP1.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid (CID 63873190) is 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid is O=C(O)CCSc1ncc(Br)cn1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is RTDQAKWFKMEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid?
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 263.12 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 63873190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).