fluoro 3-dodecylsulfanylpropanoate

C15H29FO2S — CID 87088254

IUPACfluoro 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OF
InChIInChI=1S/C15H29FO2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15(17)18-16/h2-14H2,1H3
InChIKeySKLIKEALQGBPQZ-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.46
Rot. Bonds14

About fluoro 3-dodecylsulfanylpropanoate

fluoro 3-dodecylsulfanylpropanoate (PubChem CID 87088254) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is fluoro 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Namefluoro 3-dodecylsulfanylpropanoate
PubChem CID87088254
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namefluoro 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OF
InChIInChI=1S/C15H29FO2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15(17)18-16/h2-14H2,1H3
InChIKeySKLIKEALQGBPQZ-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze fluoro 3-dodecylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluoro 3-dodecylsulfanylpropanoate?
The IUPAC name of fluoro 3-dodecylsulfanylpropanoate (CID 87088254) is fluoro 3-dodecylsulfanylpropanoate.
What is the SMILES notation for fluoro 3-dodecylsulfanylpropanoate?
The canonical SMILES for fluoro 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OF.
What is the InChIKey of fluoro 3-dodecylsulfanylpropanoate?
The InChIKey is SKLIKEALQGBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15(17)18-16/h2-14H2,1H3.
What are the key properties of fluoro 3-dodecylsulfanylpropanoate?
fluoro 3-dodecylsulfanylpropanoate has a molecular weight of 292.46 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 87088254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).