2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene

C16H16Br2O2S2 — CID 57296423

IUPAC2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene
SMILESCOCc1ccc(SSc2ccc(COC)c(Br)c2)cc1Br
InChIInChI=1S/C16H16Br2O2S2/c1-19-9-11-3-5-13(7-15(11)17)21-22-14-6-4-12(10-20-2)16(18)8-14/h3-8H,9-10H2,1-2H3
InChIKeyBLUFJZIZZZDBLS-UHFFFAOYSA-N
MW464.24 g/mol
LogP6.30
Rot. Bonds7

About 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene

2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene (PubChem CID 57296423) has the molecular formula C16H16Br2O2S2 and a molecular weight of 464.24 g/mol. Its IUPAC name is 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene
PubChem CID57296423
Molecular FormulaC16H16Br2O2S2
Molecular Weight464.24 g/mol
Exact Mass461.90
IUPAC Name2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene
SMILESCOCc1ccc(SSc2ccc(COC)c(Br)c2)cc1Br
InChIInChI=1S/C16H16Br2O2S2/c1-19-9-11-3-5-13(7-15(11)17)21-22-14-6-4-12(10-20-2)16(18)8-14/h3-8H,9-10H2,1-2H3
InChIKeyBLUFJZIZZZDBLS-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene?
The IUPAC name of 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene (CID 57296423) is 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene.
What is the SMILES notation for 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene?
The canonical SMILES for 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene is COCc1ccc(SSc2ccc(COC)c(Br)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene?
The InChIKey is BLUFJZIZZZDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2S2/c1-19-9-11-3-5-13(7-15(11)17)21-22-14-6-4-12(10-20-2)16(18)8-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene?
2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene has a molecular weight of 464.24 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[3-bromo-4-(methoxymethyl)phenyl]disulfanyl]-1-(methoxymethyl)benzene is sourced from PubChem (CID 57296423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).