ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate

C13H24F2O2S — CID 87340294

IUPACethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)C(SCCCC(F)(F)CC)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-13(14,15)8-7-9-18-11(10(3)4)12(16)17-6-2/h10-11H,5-9H2,1-4H3
InChIKeyUAGUVNRQEWGZSV-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.13
Rot. Bonds9

About ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate

ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87340294) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87340294
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Nameethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCOC(=O)C(SCCCC(F)(F)CC)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-13(14,15)8-7-9-18-11(10(3)4)12(16)17-6-2/h10-11H,5-9H2,1-4H3
InChIKeyUAGUVNRQEWGZSV-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.13
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

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434482
(5,7-Dimethyl-1,4-dithiepan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58105767
2-Methyl-2-(4,4,4-trifluoro-butylsulfanyl)-propionic acid ethyl ester
CID 59253290
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
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)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate (CID 87340294) is ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate is CCOC(=O)C(SCCCC(F)(F)CC)C(C)C.
What is the InChIKey of ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is UAGUVNRQEWGZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-5-13(14,15)8-7-9-18-11(10(3)4)12(16)17-6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
ethyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 282.40 g/mol, XLogP of 4.13, 9 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)-3-methylbutanoate is sourced from PubChem (CID 87340294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).