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

C14H27FO2S — CID 87340721

IUPACtert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2S/c1-11(2)10-12(18-9-7-6-8-15)13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyROJCVCAGDBOGGY-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds8

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

tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (PubChem CID 87340721) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
PubChem CID87340721
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Nametert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2S/c1-11(2)10-12(18-9-7-6-8-15)13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyROJCVCAGDBOGGY-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (CID 87340721) is tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The InChIKey is ROJCVCAGDBOGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-11(2)10-12(18-9-7-6-8-15)13(16)17-14(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate has a molecular weight of 278.43 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).