4-bromo-2-(2-methylpropylsulfinyl)aniline

C10H14BrNOS — CID 81206911

IUPAC4-bromo-2-(2-methylpropylsulfinyl)aniline
SMILESCC(C)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C10H14BrNOS/c1-7(2)6-14(13)10-5-8(11)3-4-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyRJUZZXOELRFMNO-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.79
Rot. Bonds3

About 4-bromo-2-(2-methylpropylsulfinyl)aniline

4-bromo-2-(2-methylpropylsulfinyl)aniline (PubChem CID 81206911) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-methylpropylsulfinyl)aniline
PubChem CID81206911
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name4-bromo-2-(2-methylpropylsulfinyl)aniline
SMILESCC(C)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C10H14BrNOS/c1-7(2)6-14(13)10-5-8(11)3-4-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyRJUZZXOELRFMNO-UHFFFAOYSA-N
XLogP2.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.79
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-ethylhexylsulfinyl)aniline
CID 81207399
4-ethoxy-2-(2-methylpropylsulfinyl)aniline
CID 81175032
4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
2-(2-amino-5-bromophenyl)sulfinyl-N-(3-methylbutyl)propanamide
CID 81207002
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
2-(2-amino-5-bromophenyl)sulfinyl-N-methylpropanamide
CID 81206667
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpropylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2-methylpropylsulfinyl)aniline (CID 81206911) is 4-bromo-2-(2-methylpropylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-methylpropylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2-methylpropylsulfinyl)aniline is CC(C)CS(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(2-methylpropylsulfinyl)aniline?
The InChIKey is RJUZZXOELRFMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-7(2)6-14(13)10-5-8(11)3-4-9(10)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methylpropylsulfinyl)aniline?
4-bromo-2-(2-methylpropylsulfinyl)aniline has a molecular weight of 276.20 g/mol, XLogP of 2.79, 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-methylpropylsulfinyl)aniline is sourced from PubChem (CID 81206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).