4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one

C10H5F7O2S — CID 74687538

IUPAC4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
SMILESO=C(C=C(O)c1cccs1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-4,18H
InChIKeyNTKRLSIGVMCHBX-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.05
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one

4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one (PubChem CID 74687538) has the molecular formula C10H5F7O2S and a molecular weight of 322.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
PubChem CID74687538
Molecular FormulaC10H5F7O2S
Molecular Weight322.20 g/mol
Exact Mass321.99
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
SMILESO=C(C=C(O)c1cccs1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-4,18H
InChIKeyNTKRLSIGVMCHBX-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Thenoyl trifluoro acetone
CID 17024757
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-2-ylpent-1-en-3-one
CID 7147423
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-3-ylpent-1-en-3-one
CID 162436051
1,1,1-Trifluoro-4-hydroxy-4-(2-thienyl)-3-buten-2-one
CID 5323794
1,1,1-Trifluoro-4-methoxy-4-(2-thienyl)-3-butene-2-one
CID 12007118
1,1,1-Trifluoro-4-methoxy-4-(thiophen-2-yl)-3-buten-2-one
CID 73175969
4,4,4-Trifluoro-1-(thien-2-yl)-1,2,3-butanetrione 2-oxime
CID 164576939
(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
CID 7147080
1-(2-Thienyl)-3-hydroxy-4,4,4-trifluoro-2-butene-1-one
CID 161022
(E)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 6336610
1,1,1-Trifluoro-4-oxo-4-(2-thienyl)-2-butene-2-olate
CID 25203069
(Z)-4-(5-bromothiophen-2-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 59631834

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one (CID 74687538) is 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one is O=C(C=C(O)c1cccs1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one?
The InChIKey is NTKRLSIGVMCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-4,18H.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one?
4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one has a molecular weight of 322.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one is sourced from PubChem (CID 74687538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).