ethyl 2-(2-fluorophenyl)sulfanyloctanoate

C16H23FO2S — CID 70114484

IUPACethyl 2-(2-fluorophenyl)sulfanyloctanoate
SMILESCCCCCCC(Sc1ccccc1F)C(=O)OCC
InChIInChI=1S/C16H23FO2S/c1-3-5-6-7-12-15(16(18)19-4-2)20-14-11-9-8-10-13(14)17/h8-11,15H,3-7,12H2,1-2H3
InChIKeyVANNFCDDXQERDO-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.82
Rot. Bonds9

About ethyl 2-(2-fluorophenyl)sulfanyloctanoate

ethyl 2-(2-fluorophenyl)sulfanyloctanoate (PubChem CID 70114484) has the molecular formula C16H23FO2S and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)sulfanyloctanoate
PubChem CID70114484
Molecular FormulaC16H23FO2S
Molecular Weight298.42 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-(2-fluorophenyl)sulfanyloctanoate
SMILESCCCCCCC(Sc1ccccc1F)C(=O)OCC
InChIInChI=1S/C16H23FO2S/c1-3-5-6-7-12-15(16(18)19-4-2)20-14-11-9-8-10-13(14)17/h8-11,15H,3-7,12H2,1-2H3
InChIKeyVANNFCDDXQERDO-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
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 ethyl 2-(2-fluorophenyl)sulfanyloctanoate?
The IUPAC name of ethyl 2-(2-fluorophenyl)sulfanyloctanoate (CID 70114484) is ethyl 2-(2-fluorophenyl)sulfanyloctanoate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)sulfanyloctanoate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)sulfanyloctanoate is CCCCCCC(Sc1ccccc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-fluorophenyl)sulfanyloctanoate?
The InChIKey is VANNFCDDXQERDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2S/c1-3-5-6-7-12-15(16(18)19-4-2)20-14-11-9-8-10-13(14)17/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of ethyl 2-(2-fluorophenyl)sulfanyloctanoate?
ethyl 2-(2-fluorophenyl)sulfanyloctanoate has a molecular weight of 298.42 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)sulfanyloctanoate is sourced from PubChem (CID 70114484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).