2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol

C13H17FO2S — CID 66051124

IUPAC2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol
SMILESOC(CSc1ccccc1F)C1CCOCC1
InChIInChI=1S/C13H17FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10,12,15H,5-9H2
InChIKeyKSMIUFMCSAALNC-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.71
Rot. Bonds4

About 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol

2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol (PubChem CID 66051124) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol
PubChem CID66051124
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol
SMILESOC(CSc1ccccc1F)C1CCOCC1
InChIInChI=1S/C13H17FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10,12,15H,5-9H2
InChIKeyKSMIUFMCSAALNC-UHFFFAOYSA-N
XLogP2.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol (CID 66051124) is 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol is OC(CSc1ccccc1F)C1CCOCC1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol?
The InChIKey is KSMIUFMCSAALNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10,12,15H,5-9H2.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol?
2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol has a molecular weight of 256.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanol is sourced from PubChem (CID 66051124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).