ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate

C14H26F2O2S — CID 87339605

IUPACethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)F)C(=O)OCC
InChIInChI=1S/C14H26F2O2S/c1-3-5-9-12(14(17)18-4-2)19-11-8-6-7-10-13(15)16/h12-13H,3-11H2,1-2H3
InChIKeyAKAUSYRVUVYRJD-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds12

About ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate

ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate (PubChem CID 87339605) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
PubChem CID87339605
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)F)C(=O)OCC
InChIInChI=1S/C14H26F2O2S/c1-3-5-9-12(14(17)18-4-2)19-11-8-6-7-10-13(15)16/h12-13H,3-11H2,1-2H3
InChIKeyAKAUSYRVUVYRJD-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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-(6,6-difluorohexylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate (CID 87339605) is ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate is CCCCC(SCCCCCC(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The InChIKey is AKAUSYRVUVYRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-3-5-9-12(14(17)18-4-2)19-11-8-6-7-10-13(15)16/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).