6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one

C12H10F12O2S — CID 102095385

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one
SMILESCOC1CC(=O)CSC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H10F12O2S/c1-26-5-2-4(25)3-27-6(5)8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-3H2,1H3
InChIKeyTUXNKEUWJDFKHX-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.52
Rot. Bonds7

About 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one

6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one (PubChem CID 102095385) has the molecular formula C12H10F12O2S and a molecular weight of 446.25 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one
PubChem CID102095385
Molecular FormulaC12H10F12O2S
Molecular Weight446.25 g/mol
Exact Mass446.02
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one
SMILESCOC1CC(=O)CSC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H10F12O2S/c1-26-5-2-4(25)3-27-6(5)8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-3H2,1H3
InChIKeyTUXNKEUWJDFKHX-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one (CID 102095385) is 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one is COC1CC(=O)CSC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one?
The InChIKey is TUXNKEUWJDFKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O2S/c1-26-5-2-4(25)3-27-6(5)8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-3H2,1H3.
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one?
6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one has a molecular weight of 446.25 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-5-methoxythian-3-one is sourced from PubChem (CID 102095385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).