1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

C12H18BrNO2S2 — CID 55246981

IUPAC1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCC(N)C(SCCS(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S2/c1-9(14)12(17-6-7-18(2,15)16)10-4-3-5-11(13)8-10/h3-5,8-9,12H,6-7,14H2,1-2H3
InChIKeyAWWQONNHEPIQMA-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.62
Rot. Bonds6

About 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (PubChem CID 55246981) has the molecular formula C12H18BrNO2S2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
PubChem CID55246981
Molecular FormulaC12H18BrNO2S2
Molecular Weight352.32 g/mol
Exact Mass351.00
IUPAC Name1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCC(N)C(SCCS(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2S2/c1-9(14)12(17-6-7-18(2,15)16)10-4-3-5-11(13)8-10/h3-5,8-9,12H,6-7,14H2,1-2H3
InChIKeyAWWQONNHEPIQMA-UHFFFAOYSA-N
XLogP2.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63660617
1-(3-bromophenyl)-1-thiophen-2-ylsulfanylpropan-2-amine
CID 55018154
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
CID 55018251
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 63658849
4-(3-bromophenyl)pentan-2-amine
CID 83912731
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (CID 55246981) is 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is CC(N)C(SCCS(C)(=O)=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The InChIKey is AWWQONNHEPIQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S2/c1-9(14)12(17-6-7-18(2,15)16)10-4-3-5-11(13)8-10/h3-5,8-9,12H,6-7,14H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine has a molecular weight of 352.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is sourced from PubChem (CID 55246981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).