2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

C14H15BrF2OS2 — CID 106266299

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2c(F)ccc(Br)c2F)SC1C
InChIInChI=1S/C14H15BrF2OS2/c1-7-8(2)20-13(6-19-7)12(18)5-9-11(16)4-3-10(15)14(9)17/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyDTLQQUWJQZVXSC-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.46
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (PubChem CID 106266299) has the molecular formula C14H15BrF2OS2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
PubChem CID106266299
Molecular FormulaC14H15BrF2OS2
Molecular Weight381.31 g/mol
Exact Mass379.97
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)Cc2c(F)ccc(Br)c2F)SC1C
InChIInChI=1S/C14H15BrF2OS2/c1-7-8(2)20-13(6-19-7)12(18)5-9-11(16)4-3-10(15)14(9)17/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyDTLQQUWJQZVXSC-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.46
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-(5,6-dimethyl-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-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344700
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 114166030
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
2-(2,3-dihydro-1H-inden-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344954
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 114166027
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (CID 106266299) is 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is CC1SCC(C(=O)Cc2c(F)ccc(Br)c2F)SC1C.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is DTLQQUWJQZVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2OS2/c1-7-8(2)20-13(6-19-7)12(18)5-9-11(16)4-3-10(15)14(9)17/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 381.31 g/mol, XLogP of 4.46, 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-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 106266299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).