(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol

C12H11BrN2OS — CID 78951799

IUPAC(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
SMILESC[C@H](O)c1ccc(Sc2ccncn2)c(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-8,16H,1H3/t8-/m0/s1
InChIKeyMOHLWDOFCRASCK-QMMMGPOBSA-N
MW311.20 g/mol
LogP3.44
Rot. Bonds3

About (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol

(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol (PubChem CID 78951799) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
PubChem CID78951799
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
SMILESC[C@H](O)c1ccc(Sc2ccncn2)c(Br)c1
InChIInChI=1S/C12H11BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-8,16H,1H3/t8-/m0/s1
InChIKeyMOHLWDOFCRASCK-QMMMGPOBSA-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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Related Compounds

(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
(1R)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanol
CID 78951642
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
CID 63697289
1-(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 63834992
(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 65041045
(1R)-1-[3-bromo-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanol
CID 106926854
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-pyrimidin-4-ylsulfanylethanol
CID 54459485
(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951620
1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol?
The IUPAC name of (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol (CID 78951799) is (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol.
What is the SMILES notation for (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol?
The canonical SMILES for (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol is C[C@H](O)c1ccc(Sc2ccncn2)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol?
The InChIKey is MOHLWDOFCRASCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-8,16H,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol?
(1S)-1-(3-bromo-4-pyrimidin-4-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 (1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol is sourced from PubChem (CID 78951799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).