2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate

C14H27FO2S — CID 87341877

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

About 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate

2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate (PubChem CID 87341877) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate
PubChem CID87341877
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C14H27FO2S/c1-4-8-13(14(16)17-11-12(2)3)18-10-7-5-6-9-15/h12-13H,4-11H2,1-3H3
InChIKeyLEJMMVGADRRFTG-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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Related Compounds

Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
Ethyl 5-(methylthio)valerate
CID 57509241
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Butyl 2-(6-fluorohexylsulfanyl)hexanoate
CID 87339634
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677
Propyl 2-(4-fluorobutylsulfanyl)hexanoate
CID 87339687
Butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339688
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate (CID 87341877) is 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate is CCCC(SCCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate?
The InChIKey is LEJMMVGADRRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-8-13(14(16)17-11-12(2)3)18-10-7-5-6-9-15/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate?
2-methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate 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-(5-fluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87341877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).