5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole

C12H15BrN4O2S2 — CID 24576231

IUPAC5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O2S2/c1-9(2)17-12(14-15-16-17)20-7-8-21(18,19)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyFSEDNOHRJVSWCU-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.58
Rot. Bonds6

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

5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 24576231) has the molecular formula C12H15BrN4O2S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole
PubChem CID24576231
Molecular FormulaC12H15BrN4O2S2
Molecular Weight391.32 g/mol
Exact Mass389.98
IUPAC Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O2S2/c1-9(2)17-12(14-15-16-17)20-7-8-21(18,19)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyFSEDNOHRJVSWCU-UHFFFAOYSA-N
XLogP2.58
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.58
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-propan-2-yltetrazole?
The IUPAC name of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole (CID 24576231) is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole is CC(C)n1nnnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is FSEDNOHRJVSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S2/c1-9(2)17-12(14-15-16-17)20-7-8-21(18,19)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole?
5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 391.32 g/mol, XLogP of 2.58, 6 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-propan-2-yltetrazole is sourced from PubChem (CID 24576231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).