butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate

C14H27FO2S — CID 87340019

IUPACbutyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCC(C)F)C(C)C
InChIInChI=1S/C14H27FO2S/c1-5-6-9-17-14(16)13(11(2)3)18-10-7-8-12(4)15/h11-13H,5-10H2,1-4H3
InChIKeyODGOYEUCTDIYLL-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds10

About butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate

butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87340019) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87340019
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namebutyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCC(C)F)C(C)C
InChIInChI=1S/C14H27FO2S/c1-5-6-9-17-14(16)13(11(2)3)18-10-7-8-12(4)15/h11-13H,5-10H2,1-4H3
InChIKeyODGOYEUCTDIYLL-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate (CID 87340019) is butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate is CCCCOC(=O)C(SCCCC(C)F)C(C)C.
What is the InChIKey of butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is ODGOYEUCTDIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-5-6-9-17-14(16)13(11(2)3)18-10-7-8-12(4)15/h11-13H,5-10H2,1-4H3.
What are the key properties of butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 278.43 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).