propyl 2-(5-fluoropentylsulfanyl)propanoate

C11H21FO2S — CID 87342265

IUPACpropyl 2-(5-fluoropentylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCCF
InChIInChI=1S/C11H21FO2S/c1-3-8-14-11(13)10(2)15-9-6-4-5-7-12/h10H,3-9H2,1-2H3
InChIKeyLJIUDIUSWQAOMN-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds9

About propyl 2-(5-fluoropentylsulfanyl)propanoate

propyl 2-(5-fluoropentylsulfanyl)propanoate (PubChem CID 87342265) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propyl 2-(5-fluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(5-fluoropentylsulfanyl)propanoate
PubChem CID87342265
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropyl 2-(5-fluoropentylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCCF
InChIInChI=1S/C11H21FO2S/c1-3-8-14-11(13)10(2)15-9-6-4-5-7-12/h10H,3-9H2,1-2H3
InChIKeyLJIUDIUSWQAOMN-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
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

propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87341928
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-fluoropentylsulfanyl)propanoate?
The IUPAC name of propyl 2-(5-fluoropentylsulfanyl)propanoate (CID 87342265) is propyl 2-(5-fluoropentylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(5-fluoropentylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(5-fluoropentylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCCCF.
What is the InChIKey of propyl 2-(5-fluoropentylsulfanyl)propanoate?
The InChIKey is LJIUDIUSWQAOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-3-8-14-11(13)10(2)15-9-6-4-5-7-12/h10H,3-9H2,1-2H3.
What are the key properties of propyl 2-(5-fluoropentylsulfanyl)propanoate?
propyl 2-(5-fluoropentylsulfanyl)propanoate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-fluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87342265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).