2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate

C14H27FO2S — CID 87342307

IUPAC2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C14H27FO2S/c1-4-5-8-13(18-10-7-6-9-15)14(16)17-11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyUSGPMUFFAPXDEJ-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds11

About 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate

2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate (PubChem CID 87342307) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate
PubChem CID87342307
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C14H27FO2S/c1-4-5-8-13(18-10-7-6-9-15)14(16)17-11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyUSGPMUFFAPXDEJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate (CID 87342307) is 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate is CCCCC(SCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate?
The InChIKey is USGPMUFFAPXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-5-8-13(18-10-7-6-9-15)14(16)17-11-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate?
2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate 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 2-methylpropyl 2-(4-fluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).