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

C12H14BrFOS2 — CID 79971539

IUPAC2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
SMILESOC(Cc1ccc(F)cc1Br)C1CSCCS1
InChIInChI=1S/C12H14BrFOS2/c13-10-6-9(14)2-1-8(10)5-11(15)12-7-16-3-4-17-12/h1-2,6,11-12,15H,3-5,7H2
InChIKeyRSICNLOFVRXUFV-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.34
Rot. Bonds3

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

2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol (PubChem CID 79971539) has the molecular formula C12H14BrFOS2 and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
PubChem CID79971539
Molecular FormulaC12H14BrFOS2
Molecular Weight337.28 g/mol
Exact Mass335.97
IUPAC Name2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
SMILESOC(Cc1ccc(F)cc1Br)C1CSCCS1
InChIInChI=1S/C12H14BrFOS2/c13-10-6-9(14)2-1-8(10)5-11(15)12-7-16-3-4-17-12/h1-2,6,11-12,15H,3-5,7H2
InChIKeyRSICNLOFVRXUFV-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanol
CID 103345313
2-(2-bromo-4-fluorophenyl)-1-cyclohexylethanol
CID 62605945
2-(2,4-difluorophenyl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79966643
2-(2-bromo-4-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 80626889
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331
[2-(2-bromo-4-fluorophenyl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105296758
2-(2-chloro-4-fluorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965359
1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-ol
CID 103547417
1-(1,4-dithian-2-yl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105374162
1-(2-bromo-4-fluorophenyl)-3-(2,4-difluorophenyl)propan-2-ol
CID 64561385
2-(2-bromo-4-fluorophenyl)-N-methyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106444804
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol (CID 79971539) is 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol is OC(Cc1ccc(F)cc1Br)C1CSCCS1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol?
The InChIKey is RSICNLOFVRXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFOS2/c13-10-6-9(14)2-1-8(10)5-11(15)12-7-16-3-4-17-12/h1-2,6,11-12,15H,3-5,7H2.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol?
2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol has a molecular weight of 337.28 g/mol, XLogP of 3.34, 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-(1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 79971539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).