1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one

C6H5F5OS — CID 139614689

IUPAC1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one
SMILESCC(=S)CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5OS/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H2,1H3
InChIKeyDDPFFGVNTJFJEA-UHFFFAOYSA-N
MW220.16 g/mol
LogP2.53
Rot. Bonds3

About 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one

1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one (PubChem CID 139614689) has the molecular formula C6H5F5OS and a molecular weight of 220.16 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one
PubChem CID139614689
Molecular FormulaC6H5F5OS
Molecular Weight220.16 g/mol
Exact Mass220.00
IUPAC Name1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one
SMILESCC(=S)CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5OS/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H2,1H3
InChIKeyDDPFFGVNTJFJEA-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,5-hexafluoropentan-3-one
CID 71359523
1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
CID 162074940
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
CID 617328
(5R)-1,1,1,2,2,6,6,7,7,7-decafluoro-5-hydroxy-5-methylheptan-3-one
CID 98454869
strontium bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione)
CID 138395037
CID 158271114
CID 158271114
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
CID 158196013
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 12588959
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one (CID 139614689) is 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one is CC(=S)CC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one?
The InChIKey is DDPFFGVNTJFJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5OS/c1-3(13)2-4(12)5(7,8)6(9,10)11/h2H2,1H3.
What are the key properties of 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one?
1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one has a molecular weight of 220.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-sulfanylidenehexan-3-one is sourced from PubChem (CID 139614689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).