1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol

C13H14N2OS — CID 64664474

IUPAC1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCc2ncccn2)c1
InChIInChI=1S/C13H14N2OS/c1-10(16)11-4-2-5-12(8-11)17-9-13-14-6-3-7-15-13/h2-8,10,16H,9H2,1H3
InChIKeyFKWXHMLCNLJYEF-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.82
Rot. Bonds4

About 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol

1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol (PubChem CID 64664474) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
PubChem CID64664474
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCc2ncccn2)c1
InChIInChI=1S/C13H14N2OS/c1-10(16)11-4-2-5-12(8-11)17-9-13-14-6-3-7-15-13/h2-8,10,16H,9H2,1H3
InChIKeyFKWXHMLCNLJYEF-UHFFFAOYSA-N
XLogP2.82
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol (CID 64664474) is 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol is CC(O)c1cccc(SCc2ncccn2)c1.
What is the InChIKey of 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol?
The InChIKey is FKWXHMLCNLJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10(16)11-4-2-5-12(8-11)17-9-13-14-6-3-7-15-13/h2-8,10,16H,9H2,1H3.
What are the key properties of 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol?
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol has a molecular weight of 246.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 64664474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).