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

C16H23BrO2S — CID 66049360

IUPAC3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCC(CC)(CBr)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23BrO2S/c1-3-5-10-16(4-2,12-17)14-11-20(18,19)15-9-7-6-8-13(14)15/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyWNGURKKAYZWXSU-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.54
Rot. Bonds6

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

3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 66049360) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID66049360
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCC(CC)(CBr)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23BrO2S/c1-3-5-10-16(4-2,12-17)14-11-20(18,19)15-9-7-6-8-13(14)15/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyWNGURKKAYZWXSU-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.54
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-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 66049360) is 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CCCCC(CC)(CBr)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is WNGURKKAYZWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-3-5-10-16(4-2,12-17)14-11-20(18,19)15-9-7-6-8-13(14)15/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 359.33 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)heptan-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 66049360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).