methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate

C13H25FO2S — CID 87339887

IUPACmethyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)CCCSC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25FO2S/c1-5-11(14)7-6-8-17-12(9-10(2)3)13(15)16-4/h10-12H,5-9H2,1-4H3
InChIKeyRBKMKZPIHJMXAT-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.84
Rot. Bonds9

About methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate

methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87339887) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87339887
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namemethyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCCC(F)CCCSC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25FO2S/c1-5-11(14)7-6-8-17-12(9-10(2)3)13(15)16-4/h10-12H,5-9H2,1-4H3
InChIKeyRBKMKZPIHJMXAT-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.84
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-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate (CID 87339887) is methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate is CCC(F)CCCSC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is RBKMKZPIHJMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-5-11(14)7-6-8-17-12(9-10(2)3)13(15)16-4/h10-12H,5-9H2,1-4H3.
What are the key properties of methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate?
methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87339887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).