3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol

C7H9BrN2O2S — CID 71862898

IUPAC3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ncc(Br)cn1
InChIInChI=1S/C7H9BrN2O2S/c8-5-1-9-7(10-2-5)13-4-6(12)3-11/h1-2,6,11-12H,3-4H2
InChIKeySCDJDKRGRDBQDK-UHFFFAOYSA-N
MW265.13 g/mol
LogP0.68
Rot. Bonds4

About 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol

3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol (PubChem CID 71862898) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
PubChem CID71862898
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Name3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ncc(Br)cn1
InChIInChI=1S/C7H9BrN2O2S/c8-5-1-9-7(10-2-5)13-4-6(12)3-11/h1-2,6,11-12H,3-4H2
InChIKeySCDJDKRGRDBQDK-UHFFFAOYSA-N
XLogP0.68
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol (CID 71862898) is 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol is OCC(O)CSc1ncc(Br)cn1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol?
The InChIKey is SCDJDKRGRDBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c8-5-1-9-7(10-2-5)13-4-6(12)3-11/h1-2,6,11-12H,3-4H2.
What are the key properties of 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol?
3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol has a molecular weight of 265.13 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 71862898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).