2-bromo-3,3-dimethylthietane 1,1-dioxide

C5H9BrO2S — CID 134937655

IUPAC2-bromo-3,3-dimethylthietane 1,1-dioxide
SMILESCC1(C)CS(=O)(=O)C1Br
InChIInChI=1S/C5H9BrO2S/c1-5(2)3-9(7,8)4(5)6/h4H,3H2,1-2H3
InChIKeyASPGGZLLTUXFLN-UHFFFAOYSA-N
MW213.10 g/mol
LogP1.16
Rot. Bonds

About 2-bromo-3,3-dimethylthietane 1,1-dioxide

2-bromo-3,3-dimethylthietane 1,1-dioxide (PubChem CID 134937655) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is 2-bromo-3,3-dimethylthietane 1,1-dioxide.

Molecular Properties

Compound Name2-bromo-3,3-dimethylthietane 1,1-dioxide
PubChem CID134937655
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name2-bromo-3,3-dimethylthietane 1,1-dioxide
SMILESCC1(C)CS(=O)(=O)C1Br
InChIInChI=1S/C5H9BrO2S/c1-5(2)3-9(7,8)4(5)6/h4H,3H2,1-2H3
InChIKeyASPGGZLLTUXFLN-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-(Bromomethyl)-1-(methanesulfonylmethyl)cyclopropane
CID 65008218
3-(Bromomethyl)-1lambda6-thietane-1,1-dione
CID 84668634
3-(2-Bromoethyl)-1lambda6-thietane-1,1-dione
CID 84679478
3-(Bromomethyl)-3-methylthietane 1,1-dioxide
CID 137952189
1-Bromo-3-methanesulfonylbutane
CID 165604524
3,3-Bis(bromomethyl)thietane 1,1-Dioxide
CID 170913288
1-Bromo-2-fluoro-2-methyl-3-methylsulfonylpropane
CID 131140313
4-Bromo-2,2-dimethylthietane 1,1-dioxide
CID 12214349
Rac-(1r,3r)-1-bromo-3-methanesulfonylcyclobutane
CID 167716154
1-Bromo-3-propylsulfonylpropane
CID 12518300

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3-dimethylthietane 1,1-dioxide?
The IUPAC name of 2-bromo-3,3-dimethylthietane 1,1-dioxide (CID 134937655) is 2-bromo-3,3-dimethylthietane 1,1-dioxide.
What is the SMILES notation for 2-bromo-3,3-dimethylthietane 1,1-dioxide?
The canonical SMILES for 2-bromo-3,3-dimethylthietane 1,1-dioxide is CC1(C)CS(=O)(=O)C1Br.
What is the InChIKey of 2-bromo-3,3-dimethylthietane 1,1-dioxide?
The InChIKey is ASPGGZLLTUXFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2S/c1-5(2)3-9(7,8)4(5)6/h4H,3H2,1-2H3.
What are the key properties of 2-bromo-3,3-dimethylthietane 1,1-dioxide?
2-bromo-3,3-dimethylthietane 1,1-dioxide has a molecular weight of 213.10 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dimethylthietane 1,1-dioxide is sourced from PubChem (CID 134937655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).