ethyl 8-(4-fluorophenyl)sulfanyloctanoate

C16H23FO2S — CID 54293638

IUPACethyl 8-(4-fluorophenyl)sulfanyloctanoate
SMILESCCOC(=O)CCCCCCCSc1ccc(F)cc1
InChIInChI=1S/C16H23FO2S/c1-2-19-16(18)8-6-4-3-5-7-13-20-15-11-9-14(17)10-12-15/h9-12H,2-8,13H2,1H3
InChIKeyRZGMOXGQTTWQJH-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.82
Rot. Bonds10

About ethyl 8-(4-fluorophenyl)sulfanyloctanoate

ethyl 8-(4-fluorophenyl)sulfanyloctanoate (PubChem CID 54293638) has the molecular formula C16H23FO2S and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl 8-(4-fluorophenyl)sulfanyloctanoate.

Molecular Properties

Compound Nameethyl 8-(4-fluorophenyl)sulfanyloctanoate
PubChem CID54293638
Molecular FormulaC16H23FO2S
Molecular Weight298.42 g/mol
Exact Mass298.14
IUPAC Nameethyl 8-(4-fluorophenyl)sulfanyloctanoate
SMILESCCOC(=O)CCCCCCCSc1ccc(F)cc1
InChIInChI=1S/C16H23FO2S/c1-2-19-16(18)8-6-4-3-5-7-13-20-15-11-9-14(17)10-12-15/h9-12H,2-8,13H2,1H3
InChIKeyRZGMOXGQTTWQJH-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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 8-(4-fluorophenyl)sulfanyloctanoate?
The IUPAC name of ethyl 8-(4-fluorophenyl)sulfanyloctanoate (CID 54293638) is ethyl 8-(4-fluorophenyl)sulfanyloctanoate.
What is the SMILES notation for ethyl 8-(4-fluorophenyl)sulfanyloctanoate?
The canonical SMILES for ethyl 8-(4-fluorophenyl)sulfanyloctanoate is CCOC(=O)CCCCCCCSc1ccc(F)cc1.
What is the InChIKey of ethyl 8-(4-fluorophenyl)sulfanyloctanoate?
The InChIKey is RZGMOXGQTTWQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO2S/c1-2-19-16(18)8-6-4-3-5-7-13-20-15-11-9-14(17)10-12-15/h9-12H,2-8,13H2,1H3.
What are the key properties of ethyl 8-(4-fluorophenyl)sulfanyloctanoate?
ethyl 8-(4-fluorophenyl)sulfanyloctanoate has a molecular weight of 298.42 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorophenyl)sulfanyloctanoate is sourced from PubChem (CID 54293638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).