2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide

C16H21BrO3S — CID 107294474

IUPAC2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
SMILESCC1(C)COc2ccc(C(Br)C3CCCCS3(=O)=O)cc21
InChIInChI=1S/C16H21BrO3S/c1-16(2)10-20-13-7-6-11(9-12(13)16)15(17)14-5-3-4-8-21(14,18)19/h6-7,9,14-15H,3-5,8,10H2,1-2H3
InChIKeyPZKJGJLBDBKHLX-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.76
Rot. Bonds2

About 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide

2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide (PubChem CID 107294474) has the molecular formula C16H21BrO3S and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
PubChem CID107294474
Molecular FormulaC16H21BrO3S
Molecular Weight373.31 g/mol
Exact Mass372.04
IUPAC Name2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
SMILESCC1(C)COc2ccc(C(Br)C3CCCCS3(=O)=O)cc21
InChIInChI=1S/C16H21BrO3S/c1-16(2)10-20-13-7-6-11(9-12(13)16)15(17)14-5-3-4-8-21(14,18)19/h6-7,9,14-15H,3-5,8,10H2,1-2H3
InChIKeyPZKJGJLBDBKHLX-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
CID 104521706
2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
CID 104521488
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
7-bicyclo[4.1.0]heptanyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294132
5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294337
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 107293620
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
2-cycloheptyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294159
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide (CID 107294474) is 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide is CC1(C)COc2ccc(C(Br)C3CCCCS3(=O)=O)cc21.
What is the InChIKey of 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide?
The InChIKey is PZKJGJLBDBKHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3S/c1-16(2)10-20-13-7-6-11(9-12(13)16)15(17)14-5-3-4-8-21(14,18)19/h6-7,9,14-15H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide?
2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide has a molecular weight of 373.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 107294474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).