3-bromo-5-(propan-2-ylsulfinylmethyl)aniline

C10H14BrNOS — CID 103351412

IUPAC3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-3-9(11)5-10(12)4-8/h3-5,7H,6,12H2,1-2H3
InChIKeyKWJLUZKFYJGNCI-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.69
Rot. Bonds3

About 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline

3-bromo-5-(propan-2-ylsulfinylmethyl)aniline (PubChem CID 103351412) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
PubChem CID103351412
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-3-9(11)5-10(12)4-8/h3-5,7H,6,12H2,1-2H3
InChIKeyKWJLUZKFYJGNCI-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 103351423
3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
CID 103351398
3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
CID 103351420
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315
3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
CID 107748880
3-bromo-5-(2,2,2-trifluoroethyl)aniline
CID 20616110
3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline (CID 103351412) is 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline is CC(C)S(=O)Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline?
The InChIKey is KWJLUZKFYJGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-3-9(11)5-10(12)4-8/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline?
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline has a molecular weight of 276.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(propan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 103351412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).