ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate

C15H28F2O2S — CID 87340244

IUPACethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C15H28F2O2S/c1-4-6-7-10-13(14(18)19-5-2)20-12-9-8-11-15(3,16)17/h13H,4-12H2,1-3H3
InChIKeyLOAXOZSNHMISFM-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds12

About ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate

ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate (PubChem CID 87340244) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
PubChem CID87340244
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Nameethyl 2-(5,5-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(C)(F)F)C(=O)OCC
InChIInChI=1S/C15H28F2O2S/c1-4-6-7-10-13(14(18)19-5-2)20-12-9-8-11-15(3,16)17/h13H,4-12H2,1-3H3
InChIKeyLOAXOZSNHMISFM-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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 ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The IUPAC name of ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate (CID 87340244) is ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate.
What is the SMILES notation for ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The canonical SMILES for ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCC(C)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
The InChIKey is LOAXOZSNHMISFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-6-7-10-13(14(18)19-5-2)20-12-9-8-11-15(3,16)17/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate?
ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-difluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).