3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane

C13H17FO2S — CID 18996292

IUPAC3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane
SMILESCOC1(c2cc(F)cc(SC)c2)CCOC1C
InChIInChI=1S/C13H17FO2S/c1-9-13(15-2,4-5-16-9)10-6-11(14)8-12(7-10)17-3/h6-9H,4-5H2,1-3H3
InChIKeyIIBKPLGGJSRHNJ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.20
Rot. Bonds3

About 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane

3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane (PubChem CID 18996292) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane.

Molecular Properties

Compound Name3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane
PubChem CID18996292
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane
SMILESCOC1(c2cc(F)cc(SC)c2)CCOC1C
InChIInChI=1S/C13H17FO2S/c1-9-13(15-2,4-5-16-9)10-6-11(14)8-12(7-10)17-3/h6-9H,4-5H2,1-3H3
InChIKeyIIBKPLGGJSRHNJ-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane?
The IUPAC name of 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane (CID 18996292) is 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane.
What is the SMILES notation for 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane?
The canonical SMILES for 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane is COC1(c2cc(F)cc(SC)c2)CCOC1C.
What is the InChIKey of 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane?
The InChIKey is IIBKPLGGJSRHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9-13(15-2,4-5-16-9)10-6-11(14)8-12(7-10)17-3/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane?
3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane has a molecular weight of 256.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylsulfanylphenyl)-3-methoxy-2-methyloxolane is sourced from PubChem (CID 18996292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).