3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile

C11H13BrN2OS — CID 115777416

IUPAC3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
SMILESCS(=O)CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2OS/c1-16(15)6-2-5-14-11-4-3-9(8-13)7-10(11)12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOCXLEGANBADENW-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.50
Rot. Bonds5

About 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile

3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile (PubChem CID 115777416) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
PubChem CID115777416
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
SMILESCS(=O)CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2OS/c1-16(15)6-2-5-14-11-4-3-9(8-13)7-10(11)12/h3-4,7,14H,2,5-6H2,1H3
InChIKeyOCXLEGANBADENW-UHFFFAOYSA-N
XLogP2.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535
3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile (CID 115777416) is 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile is CS(=O)CCCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile?
The InChIKey is OCXLEGANBADENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-16(15)6-2-5-14-11-4-3-9(8-13)7-10(11)12/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile?
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile has a molecular weight of 301.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile is sourced from PubChem (CID 115777416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).