3-bromo-4-(oxan-3-ylsulfinyl)aniline

C11H14BrNO2S — CID 107138230

IUPAC3-bromo-4-(oxan-3-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCCOC2)c(Br)c1
InChIInChI=1S/C11H14BrNO2S/c12-10-6-8(13)3-4-11(10)16(14)9-2-1-5-15-7-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyOMRCITQWMQUZLP-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.32
Rot. Bonds2

About 3-bromo-4-(oxan-3-ylsulfinyl)aniline

3-bromo-4-(oxan-3-ylsulfinyl)aniline (PubChem CID 107138230) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 3-bromo-4-(oxan-3-ylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(oxan-3-ylsulfinyl)aniline
PubChem CID107138230
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name3-bromo-4-(oxan-3-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCCOC2)c(Br)c1
InChIInChI=1S/C11H14BrNO2S/c12-10-6-8(13)3-4-11(10)16(14)9-2-1-5-15-7-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyOMRCITQWMQUZLP-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
CID 82841393
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
3-bromo-4-(oxolan-3-ylsulfanyl)aniline
CID 82840749
2-methyl-5-(oxan-3-ylsulfinyl)benzoic acid
CID 107137198
1-[2-(4-amino-2-bromophenyl)sulfinylethyl]imidazolidin-2-one
CID 82841219
4-(3-ethylcyclohexyl)sulfinyl-3-fluoroaniline
CID 81191814
2-(4-amino-2-bromophenyl)sulfinyl-N-cyclopentylacetamide
CID 82833917
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-3-ylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(oxan-3-ylsulfinyl)aniline (CID 107138230) is 3-bromo-4-(oxan-3-ylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(oxan-3-ylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(oxan-3-ylsulfinyl)aniline is Nc1ccc(S(=O)C2CCCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxan-3-ylsulfinyl)aniline?
The InChIKey is OMRCITQWMQUZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-10-6-8(13)3-4-11(10)16(14)9-2-1-5-15-7-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of 3-bromo-4-(oxan-3-ylsulfinyl)aniline?
3-bromo-4-(oxan-3-ylsulfinyl)aniline has a molecular weight of 304.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-3-ylsulfinyl)aniline is sourced from PubChem (CID 107138230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).