1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol

C13H13ClN2OS — CID 10880502

IUPAC1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol
SMILESCSc1ncc(Cl)c(C(C)(O)c2ccccc2)n1
InChIInChI=1S/C13H13ClN2OS/c1-13(17,9-6-4-3-5-7-9)11-10(14)8-15-12(16-11)18-2/h3-8,17H,1-2H3
InChIKeyICUOBJIVLIFHRR-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.11
Rot. Bonds3

About 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol

1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol (PubChem CID 10880502) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol
PubChem CID10880502
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol
SMILESCSc1ncc(Cl)c(C(C)(O)c2ccccc2)n1
InChIInChI=1S/C13H13ClN2OS/c1-13(17,9-6-4-3-5-7-9)11-10(14)8-15-12(16-11)18-2/h3-8,17H,1-2H3
InChIKeyICUOBJIVLIFHRR-UHFFFAOYSA-N
XLogP3.11
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol?
The IUPAC name of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol (CID 10880502) is 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol is CSc1ncc(Cl)c(C(C)(O)c2ccccc2)n1.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol?
The InChIKey is ICUOBJIVLIFHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-13(17,9-6-4-3-5-7-9)11-10(14)8-15-12(16-11)18-2/h3-8,17H,1-2H3.
What are the key properties of 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol?
1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol has a molecular weight of 280.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-phenylethanol is sourced from PubChem (CID 10880502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).