2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

C14H18BrFOS2 — CID 103345313

IUPAC2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCC(C(O)Cc2ccc(F)cc2Br)SC1C
InChIInChI=1S/C14H18BrFOS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14,17H,5,7H2,1-2H3
InChIKeyTXQLPVUSQMNELS-UHFFFAOYSA-N
MW365.33 g/mol
LogP4.12
Rot. Bonds3

About 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol

2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (PubChem CID 103345313) has the molecular formula C14H18BrFOS2 and a molecular weight of 365.33 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
PubChem CID103345313
Molecular FormulaC14H18BrFOS2
Molecular Weight365.33 g/mol
Exact Mass364.00
IUPAC Name2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCC(C(O)Cc2ccc(F)cc2Br)SC1C
InChIInChI=1S/C14H18BrFOS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14,17H,5,7H2,1-2H3
InChIKeyTXQLPVUSQMNELS-UHFFFAOYSA-N
XLogP4.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
CID 79971539
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 103345688
2-(2-chloro-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanamine
CID 103345372
2-(2-bromo-4-fluorophenyl)-1-cyclohexylethanol
CID 62605945
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-(2-bromo-4-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 80626889
2-(2-bromo-4-fluorophenyl)-1-(4-methylmorpholin-2-yl)ethanol
CID 79086890
1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-ol
CID 103547417
1-(2-bromo-4-fluorophenyl)-3-(2,4-difluorophenyl)propan-2-ol
CID 64561385
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
(3,4-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345312
1-(2-bromo-4-fluorophenyl)-3-(2,6-difluorophenyl)propan-2-ol
CID 115786894

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol (CID 103345313) is 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is CC1SCC(C(O)Cc2ccc(F)cc2Br)SC1C.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
The InChIKey is TXQLPVUSQMNELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFOS2/c1-8-9(2)19-14(7-18-8)13(17)5-10-3-4-11(16)6-12(10)15/h3-4,6,8-9,13-14,17H,5,7H2,1-2H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol?
2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol has a molecular weight of 365.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 103345313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).