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

C9H15FO2S — CID 58320968

IUPAC[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C9H15FO2S/c1-4-7-5(2)8(10)9(13-7)12-6(3)11/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9?/m1/s1
InChIKeyDGJHEQFYYZBDNP-HJVNBAFISA-N
MW206.28 g/mol
LogP2.38
Rot. Bonds2

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

[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate (PubChem CID 58320968) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate
PubChem CID58320968
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H](F)[C@@H]1C
InChIInChI=1S/C9H15FO2S/c1-4-7-5(2)8(10)9(13-7)12-6(3)11/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9?/m1/s1
InChIKeyDGJHEQFYYZBDNP-HJVNBAFISA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate?
The IUPAC name of [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate (CID 58320968) is [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate is CC[C@H]1SC(OC(C)=O)[C@@H](F)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate?
The InChIKey is DGJHEQFYYZBDNP-HJVNBAFISA-N. The full InChI is InChI=1S/C9H15FO2S/c1-4-7-5(2)8(10)9(13-7)12-6(3)11/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9?/m1/s1.
What are the key properties of [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate?
[(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl] acetate is sourced from PubChem (CID 58320968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).