3-(difluoromethyl)-1,1-dioxothiolan-3-ol

C5H8F2O3S — CID 80605805

IUPAC3-(difluoromethyl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(C(F)F)C1
InChIInChI=1S/C5H8F2O3S/c6-4(7)5(8)1-2-11(9,10)3-5/h4,8H,1-3H2
InChIKeyTWDNKJFGOVEILD-UHFFFAOYSA-N
MW186.18 g/mol
LogP-0.20
Rot. Bonds1

About 3-(difluoromethyl)-1,1-dioxothiolan-3-ol

3-(difluoromethyl)-1,1-dioxothiolan-3-ol (PubChem CID 80605805) has the molecular formula C5H8F2O3S and a molecular weight of 186.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(difluoromethyl)-1,1-dioxothiolan-3-ol
PubChem CID80605805
Molecular FormulaC5H8F2O3S
Molecular Weight186.18 g/mol
Exact Mass186.02
IUPAC Name3-(difluoromethyl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(C(F)F)C1
InChIInChI=1S/C5H8F2O3S/c6-4(7)5(8)1-2-11(9,10)3-5/h4,8H,1-3H2
InChIKeyTWDNKJFGOVEILD-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 63166217
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
4-(1-aminoethyl)-1,1-dioxothian-4-ol
CID 105447453
2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
CID 115028275
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol
CID 130564591
3-(2-aminophenyl)-1,1-dioxothiolan-3-ol
CID 105484641
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
4-methyl-1,1-dioxothian-4-ol
CID 58387715
3-cyclohexyl-1,1-dioxothiolan-3-ol
CID 63162854
1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol
CID 115515292
[1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolan-3-yl]methanol
CID 63166303

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(difluoromethyl)-1,1-dioxothiolan-3-ol (CID 80605805) is 3-(difluoromethyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(difluoromethyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(difluoromethyl)-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-1,1-dioxothiolan-3-ol?
The InChIKey is TWDNKJFGOVEILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3S/c6-4(7)5(8)1-2-11(9,10)3-5/h4,8H,1-3H2.
What are the key properties of 3-(difluoromethyl)-1,1-dioxothiolan-3-ol?
3-(difluoromethyl)-1,1-dioxothiolan-3-ol has a molecular weight of 186.18 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 80605805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).