butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate

C14H27FO2S — CID 87340007

IUPACbutyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C14H27FO2S/c1-4-5-9-17-14(16)13(11-12(2)3)18-10-7-6-8-15/h12-13H,4-11H2,1-3H3
InChIKeyFNICPRAHDHKNBF-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds11

About butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate

butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (PubChem CID 87340007) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
PubChem CID87340007
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namebutyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C14H27FO2S/c1-4-5-9-17-14(16)13(11-12(2)3)18-10-7-6-8-15/h12-13H,4-11H2,1-3H3
InChIKeyFNICPRAHDHKNBF-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-(4-fluorobutylsulfanyl)-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 butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The IUPAC name of butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (CID 87340007) is butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The canonical SMILES for butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is CCCCOC(=O)C(CC(C)C)SCCCCF.
What is the InChIKey of butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The InChIKey is FNICPRAHDHKNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-5-9-17-14(16)13(11-12(2)3)18-10-7-6-8-15/h12-13H,4-11H2,1-3H3.
What are the key properties of butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate has a molecular weight of 278.43 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).