ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate

C13H25FO2S — CID 87340060

IUPACethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCF
InChIInChI=1S/C13H25FO2S/c1-4-16-13(15)12(10-11(2)3)17-9-7-5-6-8-14/h11-12H,4-10H2,1-3H3
InChIKeyMEDBMOSAOBKRIY-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.84
Rot. Bonds10

About ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate

ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87340060) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87340060
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Nameethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCF
InChIInChI=1S/C13H25FO2S/c1-4-16-13(15)12(10-11(2)3)17-9-7-5-6-8-14/h11-12H,4-10H2,1-3H3
InChIKeyMEDBMOSAOBKRIY-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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 ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate (CID 87340060) is ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCCCF.
What is the InChIKey of ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is MEDBMOSAOBKRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-4-16-13(15)12(10-11(2)3)17-9-7-5-6-8-14/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).