2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole

C9H7BrN2O2S2 — CID 63383604

IUPAC2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1cccc(-c2nnc(Br)s2)c1
InChIInChI=1S/C9H7BrN2O2S2/c1-16(13,14)7-4-2-3-6(5-7)8-11-12-9(10)15-8/h2-5H,1H3
InChIKeyOEGAPPMEOACOTD-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.37
Rot. Bonds2

About 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole

2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole (PubChem CID 63383604) has the molecular formula C9H7BrN2O2S2 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole
PubChem CID63383604
Molecular FormulaC9H7BrN2O2S2
Molecular Weight319.21 g/mol
Exact Mass317.91
IUPAC Name2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1cccc(-c2nnc(Br)s2)c1
InChIInChI=1S/C9H7BrN2O2S2/c1-16(13,14)7-4-2-3-6(5-7)8-11-12-9(10)15-8/h2-5H,1H3
InChIKeyOEGAPPMEOACOTD-UHFFFAOYSA-N
XLogP2.37
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole 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-bromo-5-methyl-3-(3-methylsulfonylphenyl)pyridine
CID 22058358
4-bromo-2-(3-methylsulfonylphenyl)thiophene
CID 68877839
3-bromo-4-methyl-5-(3-methylsulfonylphenyl)pyridine
CID 170459888
5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 94032924
4-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 170341986
2-bromo-5-(3-methylsulfonylphenyl)phenol
CID 171383332
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
3-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 53406635
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
CID 137483778
3-(3-methylsulfonylphenyl)-2-propan-2-ylpyridine
CID 90162283
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole (CID 63383604) is 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole is CS(=O)(=O)c1cccc(-c2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole?
The InChIKey is OEGAPPMEOACOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S2/c1-16(13,14)7-4-2-3-6(5-7)8-11-12-9(10)15-8/h2-5H,1H3.
What are the key properties of 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole?
2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole has a molecular weight of 319.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63383604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).