1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol

C9H13F5O3S — CID 163639044

IUPAC1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol
SMILESO=S1(=O)CCC(CC(O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H13F5O3S/c10-8(11,9(12,13)14)7(15)5-6-1-3-18(16,17)4-2-6/h6-7,15H,1-5H2
InChIKeyXOCXWZDQQFIEHN-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.76
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol

1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol (PubChem CID 163639044) has the molecular formula C9H13F5O3S and a molecular weight of 296.26 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol
PubChem CID163639044
Molecular FormulaC9H13F5O3S
Molecular Weight296.26 g/mol
Exact Mass296.05
IUPAC Name1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol
SMILESO=S1(=O)CCC(CC(O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H13F5O3S/c10-8(11,9(12,13)14)7(15)5-6-1-3-18(16,17)4-2-6/h6-7,15H,1-5H2
InChIKeyXOCXWZDQQFIEHN-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol with MolForge

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Related Compounds

1-(1,1-dioxothian-4-yl)-3,3,4,4-tetrafluoropentan-2-ol
CID 163639046
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiane-4-sulfonamide
CID 103833962
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 163828197
N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 163494699
4-(2-chloroethyl)thiane 1,1-dioxide
CID 165442891
1-chloro-3-cyclobutyl-1,1-difluoropropan-2-ol
CID 112575215
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 155010276
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
(2R)-1,1,1-trifluoro-3-(4-methylcyclohexyl)propan-2-ol
CID 130596537
1-cyclohexyl-3,3-difluorobutan-2-ol
CID 131122835

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol (CID 163639044) is 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol is O=S1(=O)CCC(CC(O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol?
The InChIKey is XOCXWZDQQFIEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O3S/c10-8(11,9(12,13)14)7(15)5-6-1-3-18(16,17)4-2-6/h6-7,15H,1-5H2.
What are the key properties of 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol?
1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol has a molecular weight of 296.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-3,3,4,4,4-pentafluorobutan-2-ol is sourced from PubChem (CID 163639044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).