4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol

C8H14F2O3S — CID 105485478

IUPAC4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol
SMILESCC(O)C(F)(F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14F2O3S/c1-6(11)8(9,10)4-7-2-3-14(12,13)5-7/h6-7,11H,2-5H2,1H3
InChIKeyWONIDXZBHIIZPQ-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.83
Rot. Bonds3

About 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol

4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol (PubChem CID 105485478) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol
PubChem CID105485478
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol
SMILESCC(O)C(F)(F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14F2O3S/c1-6(11)8(9,10)4-7-2-3-14(12,13)5-7/h6-7,11H,2-5H2,1H3
InChIKeyWONIDXZBHIIZPQ-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-5-(difluoromethyl)-1,1-dioxothiepan-3-ol
CID 118370624
2-(Triflylmethyl)cyclopentan-1-ol
CID 13581959
2,2,2-Trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 80061029
4-(4,4,4-Trifluorobutyl)thiolan-3-ol
CID 83191539
1,1,1-Trifluoro-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-ol
CID 103312450
6-Ethylsulfonyl-1,1,1-trifluoro-2-(trifluoromethyl)hexan-3-ol
CID 103312526
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 104373677
(1R)-2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 104373908
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
CID 105082591
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
1-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-ol
CID 105104651

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol (CID 105485478) is 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol is CC(O)C(F)(F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol?
The InChIKey is WONIDXZBHIIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-6(11)8(9,10)4-7-2-3-14(12,13)5-7/h6-7,11H,2-5H2,1H3.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol?
4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol has a molecular weight of 228.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-3,3-difluorobutan-2-ol is sourced from PubChem (CID 105485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).