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

C16H21FO4S — CID 141351718

IUPACtert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC(C=O)Sc1ccccc1F
InChIInChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-12(10-18)22-14-7-5-4-6-13(14)17/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyNJNYHCQQVRLEQG-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.23
Rot. Bonds8

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

tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate (PubChem CID 141351718) has the molecular formula C16H21FO4S and a molecular weight of 328.40 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
PubChem CID141351718
Molecular FormulaC16H21FO4S
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Nametert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC(C=O)Sc1ccccc1F
InChIInChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-12(10-18)22-14-7-5-4-6-13(14)17/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyNJNYHCQQVRLEQG-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

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tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
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1-(2-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-2-one
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CID 155606966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate (CID 141351718) is tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate is CC(C)(C)OC(=O)COCCC(C=O)Sc1ccccc1F.
What is the InChIKey of tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
The InChIKey is NJNYHCQQVRLEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-16(2,3)21-15(19)11-20-9-8-12(10-18)22-14-7-5-4-6-13(14)17/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate?
tert-butyl 2-[3-(2-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-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate is sourced from PubChem (CID 141351718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).