3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline

C11H16BrNO2S — CID 63855959

IUPAC3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyLHZATIRTXOYNBV-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.32
Rot. Bonds6

About 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline

3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline (PubChem CID 63855959) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
PubChem CID63855959
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Name3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyLHZATIRTXOYNBV-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline (CID 63855959) is 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline is COCCCS(=O)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline?
The InChIKey is LHZATIRTXOYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline?
3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline has a molecular weight of 306.22 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline is sourced from PubChem (CID 63855959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).