2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine

C13H18BrNO2S — CID 104754586

IUPAC2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine
SMILESCNC(CS(=O)c1ccc(Br)cc1)C1CCOC1
InChIInChI=1S/C13H18BrNO2S/c1-15-13(10-6-7-17-8-10)9-18(16)12-4-2-11(14)3-5-12/h2-5,10,13,15H,6-9H2,1H3
InChIKeyUILXNRNZZQTRLF-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.18
Rot. Bonds5

About 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine

2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine (PubChem CID 104754586) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine
PubChem CID104754586
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine
SMILESCNC(CS(=O)c1ccc(Br)cc1)C1CCOC1
InChIInChI=1S/C13H18BrNO2S/c1-15-13(10-6-7-17-8-10)9-18(16)12-4-2-11(14)3-5-12/h2-5,10,13,15H,6-9H2,1H3
InChIKeyUILXNRNZZQTRLF-UHFFFAOYSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(4-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanamine
CID 104754394
2-(4-bromophenyl)sulfinyl-1-cyclohexyl-N-ethylethanamine
CID 104754578
1-cyclopropyl-2-(4-methoxyphenyl)sulfinyl-N-methylethanamine
CID 64657569
2-(3-chlorophenyl)sulfinyl-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104754280
2-(5-bromo-2-pyridinyl)-N-methyl-1-(oxan-3-yl)ethanamine
CID 104802480
N-methyl-2-methylsulfanyl-1-(oxolan-3-yl)ethanamine
CID 63564188
N-[1-(oxolan-3-yl)-2-thiophen-2-ylsulfinylethyl]propan-1-amine
CID 113449399
2-(4-bromophenyl)-1-(oxolan-3-yl)ethanamine
CID 61276449
N-methyl-1-(oxolan-3-yl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
CID 104755241
1-ethyl-4-[2-(methylamino)-2-(oxolan-3-yl)ethyl]piperazine-2,5-dione
CID 104747969
2-(3,5-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 63563049
2-(2,3-dihydroindol-1-yl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 113447953

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine (CID 104754586) is 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine is CNC(CS(=O)c1ccc(Br)cc1)C1CCOC1.
What is the InChIKey of 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is UILXNRNZZQTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15-13(10-6-7-17-8-10)9-18(16)12-4-2-11(14)3-5-12/h2-5,10,13,15H,6-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine?
2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 332.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfinyl-N-methyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104754586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).