2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane

C12H21FO2S — CID 159212520

IUPAC2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane
SMILESCC[C@H]1SC(OC2CCCCO2)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H21FO2S/c1-3-9-8(2)11(13)12(16-9)15-10-6-4-5-7-14-10/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11+,12?/m1/s1
InChIKeyDSDAMUMBAUOTQU-GRGSRKJBSA-N
MW248.36 g/mol
LogP3.36
Rot. Bonds3

About 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane

2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane (PubChem CID 159212520) has the molecular formula C12H21FO2S and a molecular weight of 248.36 g/mol. Its IUPAC name is 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane
PubChem CID159212520
Molecular FormulaC12H21FO2S
Molecular Weight248.36 g/mol
Exact Mass248.12
IUPAC Name2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane
SMILESCC[C@H]1SC(OC2CCCCO2)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H21FO2S/c1-3-9-8(2)11(13)12(16-9)15-10-6-4-5-7-14-10/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11+,12?/m1/s1
InChIKeyDSDAMUMBAUOTQU-GRGSRKJBSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane?
The IUPAC name of 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane (CID 159212520) is 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane?
The canonical SMILES for 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane is CC[C@H]1SC(OC2CCCCO2)[C@@H](F)[C@@H]1C.
What is the InChIKey of 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane?
The InChIKey is DSDAMUMBAUOTQU-GRGSRKJBSA-N. The full InChI is InChI=1S/C12H21FO2S/c1-3-9-8(2)11(13)12(16-9)15-10-6-4-5-7-14-10/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11+,12?/m1/s1.
What are the key properties of 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane?
2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane has a molecular weight of 248.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]oxyoxane is sourced from PubChem (CID 159212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).