propyl 2-(5,5-difluoropentylsulfanyl)heptanoate

C15H28F2O2S — CID 87340232

IUPACpropyl 2-(5,5-difluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)F)C(=O)OCCC
InChIInChI=1S/C15H28F2O2S/c1-3-5-6-9-13(15(18)19-11-4-2)20-12-8-7-10-14(16)17/h13-14H,3-12H2,1-2H3
InChIKeySDLHCNKSIVKHOK-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds13

About propyl 2-(5,5-difluoropentylsulfanyl)heptanoate

propyl 2-(5,5-difluoropentylsulfanyl)heptanoate (PubChem CID 87340232) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is propyl 2-(5,5-difluoropentylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropyl 2-(5,5-difluoropentylsulfanyl)heptanoate
PubChem CID87340232
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Namepropyl 2-(5,5-difluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)F)C(=O)OCCC
InChIInChI=1S/C15H28F2O2S/c1-3-5-6-9-13(15(18)19-11-4-2)20-12-8-7-10-14(16)17/h13-14H,3-12H2,1-2H3
InChIKeySDLHCNKSIVKHOK-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.06
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-(5,5-difluoropentylsulfanyl)heptanoate?
The IUPAC name of propyl 2-(5,5-difluoropentylsulfanyl)heptanoate (CID 87340232) is propyl 2-(5,5-difluoropentylsulfanyl)heptanoate.
What is the SMILES notation for propyl 2-(5,5-difluoropentylsulfanyl)heptanoate?
The canonical SMILES for propyl 2-(5,5-difluoropentylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(5,5-difluoropentylsulfanyl)heptanoate?
The InChIKey is SDLHCNKSIVKHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-3-5-6-9-13(15(18)19-11-4-2)20-12-8-7-10-14(16)17/h13-14H,3-12H2,1-2H3.
What are the key properties of propyl 2-(5,5-difluoropentylsulfanyl)heptanoate?
propyl 2-(5,5-difluoropentylsulfanyl)heptanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5,5-difluoropentylsulfanyl)heptanoate is sourced from PubChem (CID 87340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).