6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid

C14H15FO2S — CID 86596137

IUPAC6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1CSc1ccc(F)cc1
InChIInChI=1S/C14H15FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-2,5-8,10,13H,3-4,9H2,(H,16,17)
InChIKeyREAGODCCJCHVSQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.58
Rot. Bonds4

About 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 86596137) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID86596137
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Name6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1CSc1ccc(F)cc1
InChIInChI=1S/C14H15FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-2,5-8,10,13H,3-4,9H2,(H,16,17)
InChIKeyREAGODCCJCHVSQ-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid 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 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid (CID 86596137) is 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1CSc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is REAGODCCJCHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-2,5-8,10,13H,3-4,9H2,(H,16,17).
What are the key properties of 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 86596137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).