1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene

C20H15Br2NO4S2 — CID 10053454

IUPAC1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene
SMILESCOc1cc(Sc2ccccc2Br)c([N+](=O)[O-])cc1OCSc1ccccc1Br
InChIInChI=1S/C20H15Br2NO4S2/c1-26-16-11-20(29-19-9-5-3-7-14(19)22)15(23(24)25)10-17(16)27-12-28-18-8-4-2-6-13(18)21/h2-11H,12H2,1H3
InChIKeyWEZSLXXIROZBJE-UHFFFAOYSA-N
MW557.29 g/mol
LogP7.41
Rot. Bonds8

About 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene

1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene (PubChem CID 10053454) has the molecular formula C20H15Br2NO4S2 and a molecular weight of 557.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene
PubChem CID10053454
Molecular FormulaC20H15Br2NO4S2
Molecular Weight557.29 g/mol
Exact Mass554.88
IUPAC Name1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene
SMILESCOc1cc(Sc2ccccc2Br)c([N+](=O)[O-])cc1OCSc1ccccc1Br
InChIInChI=1S/C20H15Br2NO4S2/c1-26-16-11-20(29-19-9-5-3-7-14(19)22)15(23(24)25)10-17(16)27-12-28-18-8-4-2-6-13(18)21/h2-11H,12H2,1H3
InChIKeyWEZSLXXIROZBJE-UHFFFAOYSA-N
XLogP7.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene (CID 10053454) is 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene is COc1cc(Sc2ccccc2Br)c([N+](=O)[O-])cc1OCSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene?
The InChIKey is WEZSLXXIROZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2NO4S2/c1-26-16-11-20(29-19-9-5-3-7-14(19)22)15(23(24)25)10-17(16)27-12-28-18-8-4-2-6-13(18)21/h2-11H,12H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene?
1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene has a molecular weight of 557.29 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-4-[(2-bromophenyl)sulfanylmethoxy]-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 10053454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).