2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide

C6H4F7NOS — CID 18409433

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide
SMILESO=C(NCC=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F7NOS/c7-4(8,3(15)14-1-2-16)5(9,10)6(11,12)13/h2H,1H2,(H,14,15)
InChIKeyFIOWYSCKBCKRSV-UHFFFAOYSA-N
MW271.16 g/mol
LogP1.94
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide (PubChem CID 18409433) has the molecular formula C6H4F7NOS and a molecular weight of 271.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide
PubChem CID18409433
Molecular FormulaC6H4F7NOS
Molecular Weight271.16 g/mol
Exact Mass270.99
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide
SMILESO=C(NCC=S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F7NOS/c7-4(8,3(15)14-1-2-16)5(9,10)6(11,12)13/h2H,1H2,(H,14,15)
InChIKeyFIOWYSCKBCKRSV-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'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 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide (CID 18409433) is 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide is O=C(NCC=S)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide?
The InChIKey is FIOWYSCKBCKRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F7NOS/c7-4(8,3(15)14-1-2-16)5(9,10)6(11,12)13/h2H,1H2,(H,14,15).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide has a molecular weight of 271.16 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(2-sulfanylideneethyl)butanamide is sourced from PubChem (CID 18409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).