3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H14Br2O2S — CID 79438254

IUPAC3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CBr)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H14Br2O2S/c17-9-13(11-5-1-3-7-15(11)18)14-10-21(19,20)16-8-4-2-6-12(14)16/h1-8,13-14H,9-10H2
InChIKeyFQRYMJJEMHDZNW-UHFFFAOYSA-N
MW430.16 g/mol
LogP4.50
Rot. Bonds3

About 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 79438254) has the molecular formula C16H14Br2O2S and a molecular weight of 430.16 g/mol. Its IUPAC name is 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID79438254
Molecular FormulaC16H14Br2O2S
Molecular Weight430.16 g/mol
Exact Mass427.91
IUPAC Name3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CBr)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H14Br2O2S/c17-9-13(11-5-1-3-7-15(11)18)14-10-21(19,20)16-8-4-2-6-12(14)16/h1-8,13-14H,9-10H2
InChIKeyFQRYMJJEMHDZNW-UHFFFAOYSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 79438254) is 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(C(CBr)c2ccccc2Br)c2ccccc21.
What is the InChIKey of 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is FQRYMJJEMHDZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2S/c17-9-13(11-5-1-3-7-15(11)18)14-10-21(19,20)16-8-4-2-6-12(14)16/h1-8,13-14H,9-10H2.
What are the key properties of 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 430.16 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 79438254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).