3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid

C15H21FO3S — CID 68803379

IUPAC3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid
SMILESCCCCCOC(C)(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FO3S/c1-3-4-5-10-19-15(2,14(17)18)11-20-13-8-6-12(16)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeyVCTXQMADKZYHQX-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.97
Rot. Bonds9

About 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid

3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid (PubChem CID 68803379) has the molecular formula C15H21FO3S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid
PubChem CID68803379
Molecular FormulaC15H21FO3S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid
SMILESCCCCCOC(C)(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FO3S/c1-3-4-5-10-19-15(2,14(17)18)11-20-13-8-6-12(16)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeyVCTXQMADKZYHQX-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid (CID 68803379) is 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid is CCCCCOC(C)(CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid?
The InChIKey is VCTXQMADKZYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3S/c1-3-4-5-10-19-15(2,14(17)18)11-20-13-8-6-12(16)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid?
3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid has a molecular weight of 300.39 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-2-methyl-2-pentoxypropanoic acid is sourced from PubChem (CID 68803379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).