2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene

C20H20Br2O2S — CID 70525008

IUPAC2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1ccc(Sc2ccc(OCC(=C)C)cc2Br)c(Br)c1
InChIInChI=1S/C20H20Br2O2S/c1-13(2)11-23-15-5-7-19(17(21)9-15)25-20-8-6-16(10-18(20)22)24-12-14(3)4/h5-10H,1,3,11-12H2,2,4H3
InChIKeyREANITVMPOPYAE-UHFFFAOYSA-N
MW484.25 g/mol
LogP7.27
Rot. Bonds8

About 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene

2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene (PubChem CID 70525008) has the molecular formula C20H20Br2O2S and a molecular weight of 484.25 g/mol. Its IUPAC name is 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene
PubChem CID70525008
Molecular FormulaC20H20Br2O2S
Molecular Weight484.25 g/mol
Exact Mass481.96
IUPAC Name2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1ccc(Sc2ccc(OCC(=C)C)cc2Br)c(Br)c1
InChIInChI=1S/C20H20Br2O2S/c1-13(2)11-23-15-5-7-19(17(21)9-15)25-20-8-6-16(10-18(20)22)24-12-14(3)4/h5-10H,1,3,11-12H2,2,4H3
InChIKeyREANITVMPOPYAE-UHFFFAOYSA-N
XLogP7.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene?
The IUPAC name of 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene (CID 70525008) is 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene.
What is the SMILES notation for 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene?
The canonical SMILES for 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene is C=C(C)COc1ccc(Sc2ccc(OCC(=C)C)cc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene?
The InChIKey is REANITVMPOPYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O2S/c1-13(2)11-23-15-5-7-19(17(21)9-15)25-20-8-6-16(10-18(20)22)24-12-14(3)4/h5-10H,1,3,11-12H2,2,4H3.
What are the key properties of 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene?
2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene has a molecular weight of 484.25 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-bromo-4-(2-methylprop-2-enoxy)phenyl]sulfanyl-4-(2-methylprop-2-enoxy)benzene is sourced from PubChem (CID 70525008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).