4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

C16H18BrNOS — CID 81206517

IUPAC4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCC(C)c1ccc(CS(=O)c2cc(Br)ccc2N)cc1
InChIInChI=1S/C16H18BrNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)16-9-14(17)7-8-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyOEECWHYZYMTKLJ-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.46
Rot. Bonds4

About 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (PubChem CID 81206517) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
PubChem CID81206517
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCC(C)c1ccc(CS(=O)c2cc(Br)ccc2N)cc1
InChIInChI=1S/C16H18BrNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)16-9-14(17)7-8-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyOEECWHYZYMTKLJ-UHFFFAOYSA-N
XLogP4.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.46
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-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981647
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
2-[(4-propan-2-ylphenyl)methylsulfinyl]pyridin-3-amine
CID 61369423
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (CID 81206517) is 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is CC(C)c1ccc(CS(=O)c2cc(Br)ccc2N)cc1.
What is the InChIKey of 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The InChIKey is OEECWHYZYMTKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)16-9-14(17)7-8-15(16)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline has a molecular weight of 352.30 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).