2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol

C13H17FO3S — CID 167666768

IUPAC2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol
SMILESCCC1OC(Sc2ccccc2)C(O)C(F)C1O
InChIInChI=1S/C13H17FO3S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-13,15-16H,2H2,1H3
InChIKeyDCFPHLBTIXPCNI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.97
Rot. Bonds3

About 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol

2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol (PubChem CID 167666768) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol
PubChem CID167666768
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol
SMILESCCC1OC(Sc2ccccc2)C(O)C(F)C1O
InChIInChI=1S/C13H17FO3S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-13,15-16H,2H2,1H3
InChIKeyDCFPHLBTIXPCNI-UHFFFAOYSA-N
XLogP1.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The IUPAC name of 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol (CID 167666768) is 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol.
What is the SMILES notation for 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The canonical SMILES for 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol is CCC1OC(Sc2ccccc2)C(O)C(F)C1O.
What is the InChIKey of 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
The InChIKey is DCFPHLBTIXPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8/h3-7,9-13,15-16H,2H2,1H3.
What are the key properties of 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol?
2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol has a molecular weight of 272.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol is sourced from PubChem (CID 167666768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).