1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine

C13H19BrN2OS — CID 166932398

IUPAC1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
SMILESCN1CCN(CCS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2OS/c1-15-6-8-16(9-7-15)10-11-18(17)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
InChIKeyAZIDUPJQRFZLFH-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine

1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine (PubChem CID 166932398) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
PubChem CID166932398
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
SMILESCN1CCN(CCS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2OS/c1-15-6-8-16(9-7-15)10-11-18(17)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3
InChIKeyAZIDUPJQRFZLFH-UHFFFAOYSA-N
XLogP1.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine (CID 166932398) is 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine is CN1CCN(CCS(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine?
The InChIKey is AZIDUPJQRFZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-15-6-8-16(9-7-15)10-11-18(17)13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine?
1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine has a molecular weight of 331.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine is sourced from PubChem (CID 166932398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).