heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate

C24H37FO2S — CID 59265355

IUPACheptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1CCC(CCCSc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C24H37FO2S/c1-3-4-5-6-7-16-27-24(26)21-13-11-20(12-14-21)9-8-17-28-22-15-10-19(2)23(25)18-22/h10,15,18,20-21H,3-9,11-14,16-17H2,1-2H3
InChIKeyHRELJVCXSMLCCR-UHFFFAOYSA-N
MW408.62 g/mol
LogP7.33
Rot. Bonds12

About heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate

heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate (PubChem CID 59265355) has the molecular formula C24H37FO2S and a molecular weight of 408.62 g/mol. Its IUPAC name is heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
PubChem CID59265355
Molecular FormulaC24H37FO2S
Molecular Weight408.62 g/mol
Exact Mass408.25
IUPAC Nameheptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1CCC(CCCSc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C24H37FO2S/c1-3-4-5-6-7-16-27-24(26)21-13-11-20(12-14-21)9-8-17-28-22-15-10-19(2)23(25)18-22/h10,15,18,20-21H,3-9,11-14,16-17H2,1-2H3
InChIKeyHRELJVCXSMLCCR-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate 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 heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate (CID 59265355) is heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate is CCCCCCCOC(=O)C1CCC(CCCSc2ccc(C)c(F)c2)CC1.
What is the InChIKey of heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
The InChIKey is HRELJVCXSMLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FO2S/c1-3-4-5-6-7-16-27-24(26)21-13-11-20(12-14-21)9-8-17-28-22-15-10-19(2)23(25)18-22/h10,15,18,20-21H,3-9,11-14,16-17H2,1-2H3.
What are the key properties of heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate?
heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate has a molecular weight of 408.62 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[3-(3-fluoro-4-methylphenyl)sulfanylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59265355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).