(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one

C21H25FO2SSi — CID 13009258

IUPAC(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H](F)C(=O)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25FO2SSi/c1-21(2,3)26(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24-15-16-14-19(22)20(23)25-16/h4-13,16,19H,14-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyFIOAXJSUVBOXAZ-VQIMIIECSA-N
MW388.58 g/mol
LogP3.93
Rot. Bonds5

About (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one

(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one (PubChem CID 13009258) has the molecular formula C21H25FO2SSi and a molecular weight of 388.58 g/mol. Its IUPAC name is (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
PubChem CID13009258
Molecular FormulaC21H25FO2SSi
Molecular Weight388.58 g/mol
Exact Mass388.13
IUPAC Name(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H](F)C(=O)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25FO2SSi/c1-21(2,3)26(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24-15-16-14-19(22)20(23)25-16/h4-13,16,19H,14-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyFIOAXJSUVBOXAZ-VQIMIIECSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-one
CID 12097483
2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde
CID 134937727
methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 10874243
Methyl 4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 85297680
methyl (2R,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 91147412
(2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoic acid
CID 141069683
[Tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate
CID 141390588
(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-one
CID 11728378
tert-butyl-[[(2S)-5-methyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191432
tert-butyl-[[(2S)-5-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191434
S-ethyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanethioate
CID 16757124
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-ol
CID 10572506

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one?
The IUPAC name of (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one (CID 13009258) is (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one.
What is the SMILES notation for (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one?
The canonical SMILES for (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one is CC(C)(C)[Si](OC[C@H]1C[C@@H](F)C(=O)S1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one?
The InChIKey is FIOAXJSUVBOXAZ-VQIMIIECSA-N. The full InChI is InChI=1S/C21H25FO2SSi/c1-21(2,3)26(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24-15-16-14-19(22)20(23)25-16/h4-13,16,19H,14-15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one?
(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one has a molecular weight of 388.58 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one is sourced from PubChem (CID 13009258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).