4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline

C13H11Br2NOS — CID 81206744

IUPAC4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1ccccc1Br
InChIInChI=1S/C13H11Br2NOS/c14-10-5-6-12(16)13(7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2
InChIKeyBNPLVIIQAJSQEH-UHFFFAOYSA-N
MW389.11 g/mol
LogP4.10
Rot. Bonds3

About 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline

4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline (PubChem CID 81206744) has the molecular formula C13H11Br2NOS and a molecular weight of 389.11 g/mol. Its IUPAC name is 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
PubChem CID81206744
Molecular FormulaC13H11Br2NOS
Molecular Weight389.11 g/mol
Exact Mass386.89
IUPAC Name4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1ccccc1Br
InChIInChI=1S/C13H11Br2NOS/c14-10-5-6-12(16)13(7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2
InChIKeyBNPLVIIQAJSQEH-UHFFFAOYSA-N
XLogP4.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline (CID 81206744) is 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline is Nc1ccc(Br)cc1S(=O)Cc1ccccc1Br.
What is the InChIKey of 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline?
The InChIKey is BNPLVIIQAJSQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NOS/c14-10-5-6-12(16)13(7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2.
What are the key properties of 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline?
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline has a molecular weight of 389.11 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81206744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).