3-bromo-4-pentan-3-ylsulfinylaniline

C11H16BrNOS — CID 82834736

IUPAC3-bromo-4-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-3-9(4-2)15(14)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3
InChIKeyPNONLKYBYQNFFO-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.33
Rot. Bonds4

About 3-bromo-4-pentan-3-ylsulfinylaniline

3-bromo-4-pentan-3-ylsulfinylaniline (PubChem CID 82834736) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-bromo-4-pentan-3-ylsulfinylaniline.

Molecular Properties

Compound Name3-bromo-4-pentan-3-ylsulfinylaniline
PubChem CID82834736
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-bromo-4-pentan-3-ylsulfinylaniline
SMILESCCC(CC)S(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-3-9(4-2)15(14)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3
InChIKeyPNONLKYBYQNFFO-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.33
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-chloro-3-pentan-3-ylsulfinylaniline
CID 81206698
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
CID 82841393
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
4-chloro-2-pentan-3-ylsulfinylaniline
CID 81181297
3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 82840695
2-(4-amino-2-bromophenyl)sulfinyl-N-propan-2-ylacetamide
CID 82833724
3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
4-[(1R)-1-aminopropyl]-3-bromoaniline
CID 131173181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-pentan-3-ylsulfinylaniline?
The IUPAC name of 3-bromo-4-pentan-3-ylsulfinylaniline (CID 82834736) is 3-bromo-4-pentan-3-ylsulfinylaniline.
What is the SMILES notation for 3-bromo-4-pentan-3-ylsulfinylaniline?
The canonical SMILES for 3-bromo-4-pentan-3-ylsulfinylaniline is CCC(CC)S(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-pentan-3-ylsulfinylaniline?
The InChIKey is PNONLKYBYQNFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-3-9(4-2)15(14)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3.
What are the key properties of 3-bromo-4-pentan-3-ylsulfinylaniline?
3-bromo-4-pentan-3-ylsulfinylaniline has a molecular weight of 290.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pentan-3-ylsulfinylaniline is sourced from PubChem (CID 82834736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).