4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid

C15H19FO3S — CID 114450922

IUPAC4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,17,18)
InChIKeyKYIQJHCBMDTMBY-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.58
Rot. Bonds6

About 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid

4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid (PubChem CID 114450922) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid
PubChem CID114450922
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,17,18)
InChIKeyKYIQJHCBMDTMBY-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.58
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 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid (CID 114450922) is 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCCSc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KYIQJHCBMDTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,17,18).
What are the key properties of 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid?
4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114450922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).