2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol

C13H16BrFO3S — CID 115822685

IUPAC2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
SMILESO=S1(=O)CCCCC1C(O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO3S/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-19(13,17)18/h5-6,8,12-13,16H,1-4,7H2
InChIKeyYCLKLVHHBPIHGY-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.46
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol

2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol (PubChem CID 115822685) has the molecular formula C13H16BrFO3S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
PubChem CID115822685
Molecular FormulaC13H16BrFO3S
Molecular Weight351.24 g/mol
Exact Mass350.00
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
SMILESO=S1(=O)CCCCC1C(O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO3S/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-19(13,17)18/h5-6,8,12-13,16H,1-4,7H2
InChIKeyYCLKLVHHBPIHGY-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 104522099
1-(3-bromo-5-fluorophenyl)-3-cyclopropylbutan-2-ol
CID 115822808
3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 79711236
1-bromo-3-(3-bromo-2-cyclopentylpropyl)-5-fluorobenzene
CID 112570523
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79969596
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
2-(3-bromo-5-fluorophenyl)-1-(4-cyclopropylphenyl)ethanol
CID 79979846
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 79702170
1-(4-bromo-2,6-difluorophenyl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 115822678
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689
2-(3-bromo-5-fluorophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115822702

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol (CID 115822685) is 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol is O=S1(=O)CCCCC1C(O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
The InChIKey is YCLKLVHHBPIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3S/c14-10-5-9(6-11(15)8-10)7-12(16)13-3-1-2-4-19(13,17)18/h5-6,8,12-13,16H,1-4,7H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol?
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol has a molecular weight of 351.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol is sourced from PubChem (CID 115822685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).