methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate

C14H27FO2S — CID 87342196

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

About methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate

methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87342196) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87342196
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namemethyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCCCCF
InChIInChI=1S/C14H27FO2S/c1-12(2)11-13(14(16)17-3)18-10-8-6-4-5-7-9-15/h12-13H,4-11H2,1-3H3
InChIKeyXWQGTXWSGFZVLF-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 methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate (CID 87342196) is methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCCCCCF.
What is the InChIKey of methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is XWQGTXWSGFZVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-12(2)11-13(14(16)17-3)18-10-8-6-4-5-7-9-15/h12-13H,4-11H2,1-3H3.
What are the key properties of methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate?
methyl 2-(7-fluoroheptylsulfanyl)-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 methyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87342196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).