propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate

C7H7F7S2 — CID 15324455

IUPACpropyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
SMILESCCCSC(=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7S2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyCNKNDAASQOWHSX-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.29
Rot. Bonds4

About propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate

propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate (PubChem CID 15324455) has the molecular formula C7H7F7S2 and a molecular weight of 288.25 g/mol. Its IUPAC name is propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate.

Molecular Properties

Compound Namepropyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
PubChem CID15324455
Molecular FormulaC7H7F7S2
Molecular Weight288.25 g/mol
Exact Mass287.99
IUPAC Namepropyl 2,2,3,3,4,4,4-heptafluorobutanedithioate
SMILESCCCSC(=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7S2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyCNKNDAASQOWHSX-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.29
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 propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The IUPAC name of propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate (CID 15324455) is propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate.
What is the SMILES notation for propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The canonical SMILES for propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate is CCCSC(=S)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
The InChIKey is CNKNDAASQOWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7S2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3.
What are the key properties of propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate?
propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate has a molecular weight of 288.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2,3,3,4,4,4-heptafluorobutanedithioate is sourced from PubChem (CID 15324455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).