(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol

C12H11BrN2OS — CID 78952023

IUPAC(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncccn2)c(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-8(16)9-3-4-11(10(13)7-9)17-12-14-5-2-6-15-12/h2-8,16H,1H3/t8-/m1/s1
InChIKeyUHEFFLHDDGCUMZ-MRVPVSSYSA-N
MW311.20 g/mol
LogP3.44
Rot. Bonds3

About (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol

(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol (PubChem CID 78952023) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
PubChem CID78952023
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncccn2)c(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-8(16)9-3-4-11(10(13)7-9)17-12-14-5-2-6-15-12/h2-8,16H,1H3/t8-/m1/s1
InChIKeyUHEFFLHDDGCUMZ-MRVPVSSYSA-N
XLogP3.44
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol?
The IUPAC name of (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol (CID 78952023) is (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol.
What is the SMILES notation for (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol?
The canonical SMILES for (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol is C[C@@H](O)c1ccc(Sc2ncccn2)c(Br)c1.
What is the InChIKey of (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol?
The InChIKey is UHEFFLHDDGCUMZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8(16)9-3-4-11(10(13)7-9)17-12-14-5-2-6-15-12/h2-8,16H,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol?
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol has a molecular weight of 311.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol is sourced from PubChem (CID 78952023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).