3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole

C10H9BrN2O2S2 — CID 167991202

IUPAC3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole
SMILESCc1ccc(S(=O)(=O)Cc2cnsn2)c(Br)c1
InChIInChI=1S/C10H9BrN2O2S2/c1-7-2-3-10(9(11)4-7)17(14,15)6-8-5-12-16-13-8/h2-5H,6H2,1H3
InChIKeyFYVYZJJXHKXJRU-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.58
Rot. Bonds3

About 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole

3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole (PubChem CID 167991202) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole
PubChem CID167991202
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Name3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole
SMILESCc1ccc(S(=O)(=O)Cc2cnsn2)c(Br)c1
InChIInChI=1S/C10H9BrN2O2S2/c1-7-2-3-10(9(11)4-7)17(14,15)6-8-5-12-16-13-8/h2-5H,6H2,1H3
InChIKeyFYVYZJJXHKXJRU-UHFFFAOYSA-N
XLogP2.58
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,5-thiadiazol-3-ylmethanesulfonamide
CID 131223688
2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene
CID 141073650
2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene
CID 141073658
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235685
4-[(2,5-dimethylphenyl)sulfonylmethyl]pyridine
CID 91652487
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2-bromo-4-methyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 37265711
2-bromo-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825604
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole (CID 167991202) is 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole is Cc1ccc(S(=O)(=O)Cc2cnsn2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole?
The InChIKey is FYVYZJJXHKXJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S2/c1-7-2-3-10(9(11)4-7)17(14,15)6-8-5-12-16-13-8/h2-5H,6H2,1H3.
What are the key properties of 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole?
3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole has a molecular weight of 333.23 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)sulfonylmethyl]-1,2,5-thiadiazole is sourced from PubChem (CID 167991202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).