ethyl 2-(4-fluoropentylsulfanyl)hexanoate

C13H25FO2S — CID 87340226

IUPACethyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCC
InChIInChI=1S/C13H25FO2S/c1-4-6-9-12(13(15)16-5-2)17-10-7-8-11(3)14/h11-12H,4-10H2,1-3H3
InChIKeyKVFZUKRTZHSJAN-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.98
Rot. Bonds10

About ethyl 2-(4-fluoropentylsulfanyl)hexanoate

ethyl 2-(4-fluoropentylsulfanyl)hexanoate (PubChem CID 87340226) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 2-(4-fluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoropentylsulfanyl)hexanoate
PubChem CID87340226
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Nameethyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OCC
InChIInChI=1S/C13H25FO2S/c1-4-6-9-12(13(15)16-5-2)17-10-7-8-11(3)14/h11-12H,4-10H2,1-3H3
InChIKeyKVFZUKRTZHSJAN-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-fluoropentylsulfanyl)hexanoate 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 ethyl 2-(4-fluoropentylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(4-fluoropentylsulfanyl)hexanoate (CID 87340226) is ethyl 2-(4-fluoropentylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(4-fluoropentylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(4-fluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(C)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-fluoropentylsulfanyl)hexanoate?
The InChIKey is KVFZUKRTZHSJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-4-6-9-12(13(15)16-5-2)17-10-7-8-11(3)14/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoropentylsulfanyl)hexanoate?
ethyl 2-(4-fluoropentylsulfanyl)hexanoate has a molecular weight of 264.41 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87340226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).