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

C9H7BrN2O2S3 — CID 64623093

IUPAC2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(Br)s2)cc1
InChIInChI=1S/C9H7BrN2O2S3/c1-17(13,14)7-4-2-6(3-5-7)15-9-12-11-8(10)16-9/h2-5H,1H3
InChIKeyYZTNMQSWGIUSRO-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.86
Rot. Bonds3

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

2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 64623093) has the molecular formula C9H7BrN2O2S3 and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID64623093
Molecular FormulaC9H7BrN2O2S3
Molecular Weight351.27 g/mol
Exact Mass349.89
IUPAC Name2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(Br)s2)cc1
InChIInChI=1S/C9H7BrN2O2S3/c1-17(13,14)7-4-2-6(3-5-7)15-9-12-11-8(10)16-9/h2-5H,1H3
InChIKeyYZTNMQSWGIUSRO-UHFFFAOYSA-N
XLogP2.86
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole (CID 64623093) is 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole is CS(=O)(=O)c1ccc(Sc2nnc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is YZTNMQSWGIUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S3/c1-17(13,14)7-4-2-6(3-5-7)15-9-12-11-8(10)16-9/h2-5H,1H3.
What are the key properties of 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole?
2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 351.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methylsulfonylphenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 64623093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).