2-(2-bromoanilino)-5-methylsulfanylpentanenitrile

C12H15BrN2S — CID 103089149

IUPAC2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
SMILESCSCCCC(C#N)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2S/c1-16-8-4-5-10(9-14)15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8H2,1H3
InChIKeyAWTGAEINRZCYIT-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.90
Rot. Bonds6

About 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile

2-(2-bromoanilino)-5-methylsulfanylpentanenitrile (PubChem CID 103089149) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
PubChem CID103089149
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
SMILESCSCCCC(C#N)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2S/c1-16-8-4-5-10(9-14)15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8H2,1H3
InChIKeyAWTGAEINRZCYIT-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile?
The IUPAC name of 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile (CID 103089149) is 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile.
What is the SMILES notation for 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile?
The canonical SMILES for 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile is CSCCCC(C#N)Nc1ccccc1Br.
What is the InChIKey of 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile?
The InChIKey is AWTGAEINRZCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-16-8-4-5-10(9-14)15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8H2,1H3.
What are the key properties of 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile?
2-(2-bromoanilino)-5-methylsulfanylpentanenitrile has a molecular weight of 299.24 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-5-methylsulfanylpentanenitrile is sourced from PubChem (CID 103089149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).