1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine

C13H20BrNO2S2 — CID 63658849

IUPAC1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCCS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO2S2/c1-3-12(15)13(18-8-9-19(2,16)17)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8-9,15H2,1-2H3
InChIKeyRNDRRPYXIIAYNI-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.01
Rot. Bonds7

About 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine

1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine (PubChem CID 63658849) has the molecular formula C13H20BrNO2S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
PubChem CID63658849
Molecular FormulaC13H20BrNO2S2
Molecular Weight366.35 g/mol
Exact Mass365.01
IUPAC Name1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCCS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO2S2/c1-3-12(15)13(18-8-9-19(2,16)17)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8-9,15H2,1-2H3
InChIKeyRNDRRPYXIIAYNI-UHFFFAOYSA-N
XLogP3.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 55246225
1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63660617
1-(2-bromophenyl)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 63537237
1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
CID 62997494
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-(2-bromophenyl)propane-1-sulfonamide
CID 90319363
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
CID 66143092
1-(2-bromophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922077
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine (CID 63658849) is 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine is CCC(N)C(SCCS(C)(=O)=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
The InChIKey is RNDRRPYXIIAYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S2/c1-3-12(15)13(18-8-9-19(2,16)17)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8-9,15H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine?
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine has a molecular weight of 366.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine is sourced from PubChem (CID 63658849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).