[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate

C21H23FO4S — CID 10905225

IUPAC[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate
SMILESCC(=O)OC(F)[C@H]1S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H23FO4S/c1-15(23)26-21(22)20-19(25-13-17-10-6-3-7-11-17)18(27-20)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21?/m0/s1
InChIKeyIRDOREFMAPDHLQ-AVJWEPTDSA-N
MW390.48 g/mol
LogP4.13
Rot. Bonds9

About [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate

[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate (PubChem CID 10905225) has the molecular formula C21H23FO4S and a molecular weight of 390.48 g/mol. Its IUPAC name is [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate.

Molecular Properties

Compound Name[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate
PubChem CID10905225
Molecular FormulaC21H23FO4S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Name[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate
SMILESCC(=O)OC(F)[C@H]1S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H23FO4S/c1-15(23)26-21(22)20-19(25-13-17-10-6-3-7-11-17)18(27-20)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21?/m0/s1
InChIKeyIRDOREFMAPDHLQ-AVJWEPTDSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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

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Frequently Asked Questions

What is the IUPAC name of [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate?
The IUPAC name of [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate (CID 10905225) is [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate.
What is the SMILES notation for [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate?
The canonical SMILES for [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate is CC(=O)OC(F)[C@H]1S[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate?
The InChIKey is IRDOREFMAPDHLQ-AVJWEPTDSA-N. The full InChI is InChI=1S/C21H23FO4S/c1-15(23)26-21(22)20-19(25-13-17-10-6-3-7-11-17)18(27-20)14-24-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21?/m0/s1.
What are the key properties of [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate?
[fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate has a molecular weight of 390.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[(2S,3S,4S)-3-phenylmethoxy-4-(phenylmethoxymethyl)thietan-2-yl]methyl] acetate is sourced from PubChem (CID 10905225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).