5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole

C10H11BrN4O2S2 — CID 8541869

IUPAC5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4O2S2/c1-15-10(12-13-14-15)18-6-7-19(16,17)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyKMTRYJQBLFXCHE-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.54
Rot. Bonds5

About 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole

5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole (PubChem CID 8541869) has the molecular formula C10H11BrN4O2S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole
PubChem CID8541869
Molecular FormulaC10H11BrN4O2S2
Molecular Weight363.26 g/mol
Exact Mass361.95
IUPAC Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4O2S2/c1-15-10(12-13-14-15)18-6-7-19(16,17)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyKMTRYJQBLFXCHE-UHFFFAOYSA-N
XLogP1.54
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole (CID 8541869) is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole?
The InChIKey is KMTRYJQBLFXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S2/c1-15-10(12-13-14-15)18-6-7-19(16,17)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole?
5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole has a molecular weight of 363.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 8541869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).