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

C14H27FO2S — CID 87341836

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

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

propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87341836) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87341836
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namepropyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCCCF
InChIInChI=1S/C14H27FO2S/c1-4-9-17-14(16)13(11-12(2)3)18-10-7-5-6-8-15/h12-13H,4-11H2,1-3H3
InChIKeyMJRXXUSIQXPBMW-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

propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87341928
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate (CID 87341836) is propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate is CCCOC(=O)C(CC(C)C)SCCCCCF.
What is the InChIKey of propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is MJRXXUSIQXPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-9-17-14(16)13(11-12(2)3)18-10-7-5-6-8-15/h12-13H,4-11H2,1-3H3.
What are the key properties of propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate?
propyl 2-(5-fluoropentylsulfanyl)-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 propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).