2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol

C13H16F2O3S — CID 104522099

IUPAC2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
SMILESO=S1(=O)CCCCC1C(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H16F2O3S/c14-10-4-3-5-11(15)9(10)8-12(16)13-6-1-2-7-19(13,17)18/h3-5,12-13,16H,1-2,6-8H2
InChIKeyMXAIPFDRKREBLA-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.84
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol

2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol (PubChem CID 104522099) has the molecular formula C13H16F2O3S and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
PubChem CID104522099
Molecular FormulaC13H16F2O3S
Molecular Weight290.33 g/mol
Exact Mass290.08
IUPAC Name2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
SMILESO=S1(=O)CCCCC1C(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H16F2O3S/c14-10-4-3-5-11(15)9(10)8-12(16)13-6-1-2-7-19(13,17)18/h3-5,12-13,16H,1-2,6-8H2
InChIKeyMXAIPFDRKREBLA-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 115838262
(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
CID 115859778
1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
CID 115840028
(1,1-dioxothian-2-yl)-(1H-pyrrol-2-yl)methanol
CID 104521192
(1,1-dioxothian-2-yl)-[2-(trifluoromethyl)phenyl]methanol
CID 115795998
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
[1-(1,1-dioxothian-2-yl)-2-phenylethyl]hydrazine
CID 105283171
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
CID 60942214
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 114931629
2-(2,6-difluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanol
CID 115838834

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol (CID 104522099) is 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol is O=S1(=O)CCCCC1C(O)Cc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The InChIKey is MXAIPFDRKREBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3S/c14-10-4-3-5-11(15)9(10)8-12(16)13-6-1-2-7-19(13,17)18/h3-5,12-13,16H,1-2,6-8H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol has a molecular weight of 290.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol is sourced from PubChem (CID 104522099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).