ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate

C14H26F2O2S — CID 87340081

IUPACethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCC(F)(F)CC
InChIInChI=1S/C14H26F2O2S/c1-5-14(15,16)8-7-9-19-12(10-11(3)4)13(17)18-6-2/h11-12H,5-10H2,1-4H3
InChIKeyJZGVFYYYBLZSOC-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds10

About ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate

ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87340081) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87340081
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCC(F)(F)CC
InChIInChI=1S/C14H26F2O2S/c1-5-14(15,16)8-7-9-19-12(10-11(3)4)13(17)18-6-2/h11-12H,5-10H2,1-4H3
InChIKeyJZGVFYYYBLZSOC-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
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

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Ethyl 6-(difluoromethylsulfanyl)hexanoate
CID 162538865
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
CID 87339669
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate (CID 87340081) is ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCC(F)(F)CC.
What is the InChIKey of ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is JZGVFYYYBLZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-5-14(15,16)8-7-9-19-12(10-11(3)4)13(17)18-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate?
ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).