[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate

C21H23FO4S — CID 171035865

IUPAC[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1SC(COCc2ccccc2)C(OCc2ccccc2)C1F
InChIInChI=1S/C21H23FO4S/c1-15(23)26-21-19(22)20(25-13-17-10-6-3-7-11-17)18(27-21)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3
InChIKeyWHXKLWJMUKJAFN-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.13
Rot. Bonds8

About [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate

[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate (PubChem CID 171035865) has the molecular formula C21H23FO4S and a molecular weight of 390.48 g/mol. Its IUPAC name is [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate.

Molecular Properties

Compound Name[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
PubChem CID171035865
Molecular FormulaC21H23FO4S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Name[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1SC(COCc2ccccc2)C(OCc2ccccc2)C1F
InChIInChI=1S/C21H23FO4S/c1-15(23)26-21-19(22)20(25-13-17-10-6-3-7-11-17)18(27-21)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3
InChIKeyWHXKLWJMUKJAFN-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
CID 118336357
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
CID 118108810
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
CID 118336344
4-amino-1-[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl]pyrimidin-2-one;(3S,4S,5R)-2-bromo-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane;[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl] acetate
CID 161377900

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The IUPAC name of [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate (CID 171035865) is [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate.
What is the SMILES notation for [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The canonical SMILES for [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate is CC(=O)OC1SC(COCc2ccccc2)C(OCc2ccccc2)C1F.
What is the InChIKey of [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
The InChIKey is WHXKLWJMUKJAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4S/c1-15(23)26-21-19(22)20(25-13-17-10-6-3-7-11-17)18(27-21)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3.
What are the key properties of [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate?
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate is sourced from PubChem (CID 171035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).