ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate

C15H29FO2S — CID 87339783

IUPACethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCC(F)CC
InChIInChI=1S/C15H29FO2S/c1-5-13(16)9-7-8-10-19-14(11-12(3)4)15(17)18-6-2/h12-14H,5-11H2,1-4H3
InChIKeyDJUPILSVIYXRFM-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.62
Rot. Bonds11

About ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate

ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87339783) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87339783
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nameethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCC(F)CC
InChIInChI=1S/C15H29FO2S/c1-5-13(16)9-7-8-10-19-14(11-12(3)4)15(17)18-6-2/h12-14H,5-11H2,1-4H3
InChIKeyDJUPILSVIYXRFM-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate 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-(5-fluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate (CID 87339783) is ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCCC(F)CC.
What is the InChIKey of ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is DJUPILSVIYXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-5-13(16)9-7-8-10-19-14(11-12(3)4)15(17)18-6-2/h12-14H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate?
ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 292.46 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87339783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).