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

C10H14BrNOS — CID 61289455

IUPAC3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-9(11)4-3-5-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeyXCGJJXWBRLSXML-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.69
Rot. Bonds3

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

3-bromo-2-(propan-2-ylsulfinylmethyl)aniline (PubChem CID 61289455) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
PubChem CID61289455
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
SMILESCC(C)S(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-9(11)4-3-5-10(8)12/h3-5,7H,6,12H2,1-2H3
InChIKeyXCGJJXWBRLSXML-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

2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
CID 103289260
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115478029
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline (CID 61289455) is 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline is CC(C)S(=O)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline?
The InChIKey is XCGJJXWBRLSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-7(2)14(13)6-8-9(11)4-3-5-10(8)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 3-bromo-2-(propan-2-ylsulfinylmethyl)aniline?
3-bromo-2-(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-2-(propan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 61289455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).