tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate

C16H21FO4S — CID 141351717

IUPACtert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC(C=O)Sc1ccc(F)cc1
InChIInChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-14(10-18)22-13-6-4-12(17)5-7-13/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyGDUXBURJRLVFLP-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.23
Rot. Bonds8

About tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate

tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate (PubChem CID 141351717) has the molecular formula C16H21FO4S and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
PubChem CID141351717
Molecular FormulaC16H21FO4S
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Nametert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC(C=O)Sc1ccc(F)cc1
InChIInChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-14(10-18)22-13-6-4-12(17)5-7-13/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyGDUXBURJRLVFLP-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
CID 135040659
2-Acetoxy-2-methyl-3-(4-fluorophenylthio) propionic acid
CID 11701763
Ethyl 3-[(4-fluorophenyl)sulfanyl]-2,4-dioxopentanoate
CID 60012172
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-dioxolan-4-one
CID 68022947
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanoate
CID 68022949
3-(4-Fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid
CID 68803379
Ethyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
CID 140722307
Tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351718
1,1,1,3,3,3-Hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate
CID 162509141
Tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
CID 85308894
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoro-2-phenylsulfanylacetate
CID 10979413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate (CID 141351717) is tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate is CC(C)(C)OC(=O)COCCC(C=O)Sc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The InChIKey is GDUXBURJRLVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-14(10-18)22-13-6-4-12(17)5-7-13/h4-7,10,14H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate has a molecular weight of 328.40 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate is sourced from PubChem (CID 141351717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).