propyl 2-(4-fluorobutylsulfanyl)heptanoate

C14H27FO2S — CID 87339846

IUPACpropyl 2-(4-fluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCF)C(=O)OCCC
InChIInChI=1S/C14H27FO2S/c1-3-5-6-9-13(14(16)17-11-4-2)18-12-8-7-10-15/h13H,3-12H2,1-2H3
InChIKeyOSYAZWJVCRUGDN-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.37
Rot. Bonds12

About propyl 2-(4-fluorobutylsulfanyl)heptanoate

propyl 2-(4-fluorobutylsulfanyl)heptanoate (PubChem CID 87339846) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is propyl 2-(4-fluorobutylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluorobutylsulfanyl)heptanoate
PubChem CID87339846
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namepropyl 2-(4-fluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCF)C(=O)OCCC
InChIInChI=1S/C14H27FO2S/c1-3-5-6-9-13(14(16)17-11-4-2)18-12-8-7-10-15/h13H,3-12H2,1-2H3
InChIKeyOSYAZWJVCRUGDN-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.37
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 propyl 2-(4-fluorobutylsulfanyl)heptanoate?
The IUPAC name of propyl 2-(4-fluorobutylsulfanyl)heptanoate (CID 87339846) is propyl 2-(4-fluorobutylsulfanyl)heptanoate.
What is the SMILES notation for propyl 2-(4-fluorobutylsulfanyl)heptanoate?
The canonical SMILES for propyl 2-(4-fluorobutylsulfanyl)heptanoate is CCCCCC(SCCCCF)C(=O)OCCC.
What is the InChIKey of propyl 2-(4-fluorobutylsulfanyl)heptanoate?
The InChIKey is OSYAZWJVCRUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-3-5-6-9-13(14(16)17-11-4-2)18-12-8-7-10-15/h13H,3-12H2,1-2H3.
What are the key properties of propyl 2-(4-fluorobutylsulfanyl)heptanoate?
propyl 2-(4-fluorobutylsulfanyl)heptanoate has a molecular weight of 278.43 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluorobutylsulfanyl)heptanoate is sourced from PubChem (CID 87339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).