3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline

C14H14BrNO2S — CID 10449894

IUPAC3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
SMILESCOc1ccc(N)cc1OCSc1ccccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-17-12-7-6-10(16)8-13(12)18-9-19-14-5-3-2-4-11(14)15/h2-8H,9,16H2,1H3
InChIKeyBKPUAGUIBPQRIO-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.17
Rot. Bonds5

About 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline

3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline (PubChem CID 10449894) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
PubChem CID10449894
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
SMILESCOc1ccc(N)cc1OCSc1ccccc1Br
InChIInChI=1S/C14H14BrNO2S/c1-17-12-7-6-10(16)8-13(12)18-9-19-14-5-3-2-4-11(14)15/h2-8H,9,16H2,1H3
InChIKeyBKPUAGUIBPQRIO-UHFFFAOYSA-N
XLogP4.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline (CID 10449894) is 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline is COc1ccc(N)cc1OCSc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The InChIKey is BKPUAGUIBPQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-17-12-7-6-10(16)8-13(12)18-9-19-14-5-3-2-4-11(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline has a molecular weight of 340.24 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline is sourced from PubChem (CID 10449894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).