3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C14H18Br2O2S — CID 79453382

IUPAC3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCC(CBr)(CBr)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18Br2O2S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3
InChIKeySHBSZLOFANNJCG-UHFFFAOYSA-N
MW410.17 g/mol
LogP4.13
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 79453382) has the molecular formula C14H18Br2O2S and a molecular weight of 410.17 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID79453382
Molecular FormulaC14H18Br2O2S
Molecular Weight410.17 g/mol
Exact Mass407.94
IUPAC Name3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCC(CBr)(CBr)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18Br2O2S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3
InChIKeySHBSZLOFANNJCG-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.17
LogP ≤ 54.13
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-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 79453382) is 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CCCC(CBr)(CBr)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is SHBSZLOFANNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 410.17 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 79453382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).