2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline

C20H17Br2NO2S2 — CID 10482006

IUPAC2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
SMILESCOc1cc(Sc2ccccc2Br)c(N)cc1OCSc1ccccc1Br
InChIInChI=1S/C20H17Br2NO2S2/c1-24-16-11-20(27-19-9-5-3-7-14(19)22)15(23)10-17(16)25-12-26-18-8-4-2-6-13(18)21/h2-11H,12,23H2,1H3
InChIKeyMAOTWVLOTGOZCB-UHFFFAOYSA-N
MW527.30 g/mol
LogP7.08
Rot. Bonds7

About 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline

2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline (PubChem CID 10482006) has the molecular formula C20H17Br2NO2S2 and a molecular weight of 527.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
PubChem CID10482006
Molecular FormulaC20H17Br2NO2S2
Molecular Weight527.30 g/mol
Exact Mass524.91
IUPAC Name2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline
SMILESCOc1cc(Sc2ccccc2Br)c(N)cc1OCSc1ccccc1Br
InChIInChI=1S/C20H17Br2NO2S2/c1-24-16-11-20(27-19-9-5-3-7-14(19)22)15(23)10-17(16)25-12-26-18-8-4-2-6-13(18)21/h2-11H,12,23H2,1H3
InChIKeyMAOTWVLOTGOZCB-UHFFFAOYSA-N
XLogP7.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline (CID 10482006) is 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline is COc1cc(Sc2ccccc2Br)c(N)cc1OCSc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
The InChIKey is MAOTWVLOTGOZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2NO2S2/c1-24-16-11-20(27-19-9-5-3-7-14(19)22)15(23)10-17(16)25-12-26-18-8-4-2-6-13(18)21/h2-11H,12,23H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline?
2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline has a molecular weight of 527.30 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-5-[(2-bromophenyl)sulfanylmethoxy]-4-methoxyaniline is sourced from PubChem (CID 10482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).