2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol

C14H16N2O2S — CID 170714009

IUPAC2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol
SMILESCOc1ccccc1-c1nccc(CSCCO)n1
InChIInChI=1S/C14H16N2O2S/c1-18-13-5-3-2-4-12(13)14-15-7-6-11(16-14)10-19-9-8-17/h2-7,17H,8-10H2,1H3
InChIKeyZQDUGOXBSZKHSH-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.38
Rot. Bonds6

About 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol

2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol (PubChem CID 170714009) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol
PubChem CID170714009
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol
SMILESCOc1ccccc1-c1nccc(CSCCO)n1
InChIInChI=1S/C14H16N2O2S/c1-18-13-5-3-2-4-12(13)14-15-7-6-11(16-14)10-19-9-8-17/h2-7,17H,8-10H2,1H3
InChIKeyZQDUGOXBSZKHSH-UHFFFAOYSA-N
XLogP2.38
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol (CID 170714009) is 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol is COc1ccccc1-c1nccc(CSCCO)n1.
What is the InChIKey of 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol?
The InChIKey is ZQDUGOXBSZKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13-5-3-2-4-12(13)14-15-7-6-11(16-14)10-19-9-8-17/h2-7,17H,8-10H2,1H3.
What are the key properties of 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol?
2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol has a molecular weight of 276.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 170714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).