2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone

C12H13BrOS2 — CID 79972243

IUPAC2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1ccccc1Br)C1CSCCS1
InChIInChI=1S/C12H13BrOS2/c13-10-4-2-1-3-9(10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyZIJBTLMOJWZXAM-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.41
Rot. Bonds3

About 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone

2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone (PubChem CID 79972243) has the molecular formula C12H13BrOS2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
PubChem CID79972243
Molecular FormulaC12H13BrOS2
Molecular Weight317.27 g/mol
Exact Mass315.96
IUPAC Name2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1ccccc1Br)C1CSCCS1
InChIInChI=1S/C12H13BrOS2/c13-10-4-2-1-3-9(10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyZIJBTLMOJWZXAM-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromophenyl)-1-(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-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972598
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
CID 79970612
1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 79973600
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
CID 79971128
1-(azetidin-3-yl)-2-(2-bromophenyl)ethanone
CID 116583679
2-(2-amino-4-pyridinyl)-1-(1,4-dithian-2-yl)ethanone
CID 79971866
2-(2-bromophenyl)acetyl bromide
CID 87290551
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
CID 106941806
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
2-(2-chlorophenyl)-1-[(2S)-thiolan-2-yl]ethanone
CID 124512685

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone (CID 79972243) is 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone is O=C(Cc1ccccc1Br)C1CSCCS1.
What is the InChIKey of 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone?
The InChIKey is ZIJBTLMOJWZXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS2/c13-10-4-2-1-3-9(10)7-11(14)12-8-15-5-6-16-12/h1-4,12H,5-8H2.
What are the key properties of 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone?
2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone has a molecular weight of 317.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 79972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).