methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate

C24H31FO4SSi — CID 10874243

IUPACmethyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
SMILESCOC(=O)[C@@H](F)CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19?,22-/m0/s1
InChIKeyUASOOOQYIHQYMC-BPARTEKVSA-N
MW462.66 g/mol
LogP4.11
Rot. Bonds9

About methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate

methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate (PubChem CID 10874243) has the molecular formula C24H31FO4SSi and a molecular weight of 462.66 g/mol. Its IUPAC name is methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
PubChem CID10874243
Molecular FormulaC24H31FO4SSi
Molecular Weight462.66 g/mol
Exact Mass462.17
IUPAC Namemethyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
SMILESCOC(=O)[C@@H](F)CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19?,22-/m0/s1
InChIKeyUASOOOQYIHQYMC-BPARTEKVSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 13009258
Methyl 4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 85297680
Methyl 5-[butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 88038008
methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
CID 90721320
methyl (2R,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 91147412
methyl (2R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
CID 91535624
(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
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
CID 10647155
methyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-iodopentanoate
CID 10918296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The IUPAC name of methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate (CID 10874243) is methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate.
What is the SMILES notation for methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The canonical SMILES for methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate is COC(=O)[C@@H](F)CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O.
What is the InChIKey of methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The InChIKey is UASOOOQYIHQYMC-BPARTEKVSA-N. The full InChI is InChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19?,22-/m0/s1.
What are the key properties of methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate has a molecular weight of 462.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate is sourced from PubChem (CID 10874243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).