2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

C13H14BrFOS2 — CID 113299254

IUPAC2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFOS2/c1-8-13(18-5-4-17-8)12(16)7-9-2-3-11(15)10(14)6-9/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyVHVSNOSKEJVGIP-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.94
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (PubChem CID 113299254) has the molecular formula C13H14BrFOS2 and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
PubChem CID113299254
Molecular FormulaC13H14BrFOS2
Molecular Weight349.29 g/mol
Exact Mass347.97
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFOS2/c1-8-13(18-5-4-17-8)12(16)7-9-2-3-11(15)10(14)6-9/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyVHVSNOSKEJVGIP-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385760
1-(3-methyl-1,4-dithian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 115385782
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385709
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (CID 113299254) is 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is CC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The InChIKey is VHVSNOSKEJVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFOS2/c1-8-13(18-5-4-17-8)12(16)7-9-2-3-11(15)10(14)6-9/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone has a molecular weight of 349.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 113299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).