ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate

C8H11F5O2S — CID 13250827

IUPACethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
SMILESCCOC(=O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2S/c1-2-15-6(14)5-16-4-3-7(9,10)8(11,12)13/h2-5H2,1H3
InChIKeyCWNMOWQFGCABDX-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate

ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate (PubChem CID 13250827) has the molecular formula C8H11F5O2S and a molecular weight of 266.23 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
PubChem CID13250827
Molecular FormulaC8H11F5O2S
Molecular Weight266.23 g/mol
Exact Mass266.04
IUPAC Nameethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
SMILESCCOC(=O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2S/c1-2-15-6(14)5-16-4-3-7(9,10)8(11,12)13/h2-5H2,1H3
InChIKeyCWNMOWQFGCABDX-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Ethyl 2-(difluoromethylthio)acetate
CID 2109196
Ethyl 2-(2,2,2-trifluoroacetyl)sulfanylacetate
CID 10536665
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
Bis[2-(heptafluorobutyryloxy)ethyl]sulfide
CID 14574865
5-(Trifluoromethylsulfanyl)pentyl acetate
CID 118612419
2-[2-(2,2,2-Trifluoroacetyl)oxyethylsulfanyl]ethyl 2,2,2-trifluoroacetate
CID 14574862
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
But-2-ynyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158034
Ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
CID 134832826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The IUPAC name of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate (CID 13250827) is ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate is CCOC(=O)CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
The InChIKey is CWNMOWQFGCABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O2S/c1-2-15-6(14)5-16-4-3-7(9,10)8(11,12)13/h2-5H2,1H3.
What are the key properties of ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate?
ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate has a molecular weight of 266.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate is sourced from PubChem (CID 13250827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).