2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone

C13H13BrF2O3S — CID 106267858

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H13BrF2O3S/c14-9-4-5-10(15)8(13(9)16)7-11(17)12-3-1-2-6-20(12,18)19/h4-5,12H,1-3,6-7H2
InChIKeyNZKHTUHAPLQMEX-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.81
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone (PubChem CID 106267858) has the molecular formula C13H13BrF2O3S and a molecular weight of 367.21 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
PubChem CID106267858
Molecular FormulaC13H13BrF2O3S
Molecular Weight367.21 g/mol
Exact Mass365.97
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H13BrF2O3S/c14-9-4-5-10(15)8(13(9)16)7-11(17)12-3-1-2-6-20(12,18)19/h4-5,12H,1-3,6-7H2
InChIKeyNZKHTUHAPLQMEX-UHFFFAOYSA-N
XLogP2.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-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-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114964091
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone (CID 106267858) is 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone is O=C(Cc1c(F)ccc(Br)c1F)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The InChIKey is NZKHTUHAPLQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O3S/c14-9-4-5-10(15)8(13(9)16)7-11(17)12-3-1-2-6-20(12,18)19/h4-5,12H,1-3,6-7H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone has a molecular weight of 367.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone is sourced from PubChem (CID 106267858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).