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

C12H13BrN4O2S2 — CID 24578347

IUPAC5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole
SMILESO=S(=O)(CCSc1nnnn1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN4O2S2/c13-9-1-5-11(6-2-9)21(18,19)8-7-20-12-14-15-16-17(12)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeySTUBVUKPIIRSCW-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.34
Rot. Bonds6

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

5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole (PubChem CID 24578347) has the molecular formula C12H13BrN4O2S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole
PubChem CID24578347
Molecular FormulaC12H13BrN4O2S2
Molecular Weight389.30 g/mol
Exact Mass387.97
IUPAC Name5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole
SMILESO=S(=O)(CCSc1nnnn1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN4O2S2/c13-9-1-5-11(6-2-9)21(18,19)8-7-20-12-14-15-16-17(12)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeySTUBVUKPIIRSCW-UHFFFAOYSA-N
XLogP2.34
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.34
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-cyclopropyltetrazole?
The IUPAC name of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole (CID 24578347) is 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole.
What is the SMILES notation for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole?
The canonical SMILES for 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole is O=S(=O)(CCSc1nnnn1C1CC1)c1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole?
The InChIKey is STUBVUKPIIRSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S2/c13-9-1-5-11(6-2-9)21(18,19)8-7-20-12-14-15-16-17(12)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2.
What are the key properties of 5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole?
5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole has a molecular weight of 389.30 g/mol, XLogP of 2.34, 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-cyclopropyltetrazole is sourced from PubChem (CID 24578347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).