2-(6,6-difluorohexylsulfanyl)ethyl acetate

C10H18F2O2S — CID 174722080

IUPAC2-(6,6-difluorohexylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCCCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-9(13)14-6-8-15-7-4-2-3-5-10(11)12/h10H,2-8H2,1H3
InChIKeyARUAHIJQXURFFK-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.11
Rot. Bonds9

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

2-(6,6-difluorohexylsulfanyl)ethyl acetate (PubChem CID 174722080) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(6,6-difluorohexylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(6,6-difluorohexylsulfanyl)ethyl acetate
PubChem CID174722080
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Name2-(6,6-difluorohexylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCCCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-9(13)14-6-8-15-7-4-2-3-5-10(11)12/h10H,2-8H2,1H3
InChIKeyARUAHIJQXURFFK-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.11
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

2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 174606335
6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate
CID 129069545

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorohexylsulfanyl)ethyl acetate?
The IUPAC name of 2-(6,6-difluorohexylsulfanyl)ethyl acetate (CID 174722080) is 2-(6,6-difluorohexylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(6,6-difluorohexylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(6,6-difluorohexylsulfanyl)ethyl acetate is CC(=O)OCCSCCCCCC(F)F.
What is the InChIKey of 2-(6,6-difluorohexylsulfanyl)ethyl acetate?
The InChIKey is ARUAHIJQXURFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-9(13)14-6-8-15-7-4-2-3-5-10(11)12/h10H,2-8H2,1H3.
What are the key properties of 2-(6,6-difluorohexylsulfanyl)ethyl acetate?
2-(6,6-difluorohexylsulfanyl)ethyl acetate has a molecular weight of 240.31 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorohexylsulfanyl)ethyl acetate is sourced from PubChem (CID 174722080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).