ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate

C6H5F7S2 — CID 15324453

IUPACethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
SMILESCCSC(=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7S2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyNMMKIVGGZFNYTK-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.90
Rot. Bonds3

About ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate

ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate (PubChem CID 15324453) has the molecular formula C6H5F7S2 and a molecular weight of 274.23 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
PubChem CID15324453
Molecular FormulaC6H5F7S2
Molecular Weight274.23 g/mol
Exact Mass273.97
IUPAC Nameethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
SMILESCCSC(=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7S2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyNMMKIVGGZFNYTK-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate (CID 15324453) is ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The canonical SMILES for ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate is CCSC(=S)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The InChIKey is NMMKIVGGZFNYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7S2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate has a molecular weight of 274.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,4-heptafluorobutanedithioate is sourced from PubChem (CID 15324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).