1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine

C11H16BrNO2S2 — CID 66143092

IUPAC1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)CSc1ccccc1Br
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9H,6-8,13H2,1H3
InChIKeyPNMROBJXSIMCHX-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.30
Rot. Bonds6

About 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine

1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine (PubChem CID 66143092) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
PubChem CID66143092
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC Name1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)CSc1ccccc1Br
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9H,6-8,13H2,1H3
InChIKeyPNMROBJXSIMCHX-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66145610
1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
CID 66143702
1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
CID 66099255
1-(2-bromophenyl)sulfanyl-4-ethylhexan-2-amine
CID 82922352
1-(2-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876530
1-(2-bromophenyl)sulfanyl-3,3-dimethylbutan-2-amine
CID 64613503
1-(2-bromophenyl)sulfanyl-3-(4-propan-2-ylphenyl)propan-2-amine
CID 66145230
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-(2-bromophenyl)sulfanyl-3-(1,3-thiazol-2-yl)propan-2-amine
CID 79823615
1-ethylsulfanyl-4-methylsulfonylbutan-2-amine
CID 65127514
1-(2-bromophenyl)sulfanyl-3-(4-bromothiophen-2-yl)propan-2-amine
CID 66143479
1-(3-bromo-2-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114982995

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine (CID 66143092) is 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine is CS(=O)(=O)CCC(N)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine?
The InChIKey is PNMROBJXSIMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine?
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine has a molecular weight of 338.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 66143092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).