3-(bromomethyl)thietane 1,1-dioxide

C4H7BrO2S — CID 84668634

IUPAC3-(bromomethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CBr)C1
InChIInChI=1S/C4H7BrO2S/c5-1-4-2-8(6,7)3-4/h4H,1-3H2
InChIKeyGSTCKMBGUGAULZ-UHFFFAOYSA-N
MW199.07 g/mol
LogP0.43
Rot. Bonds1

About 3-(bromomethyl)thietane 1,1-dioxide

3-(bromomethyl)thietane 1,1-dioxide (PubChem CID 84668634) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is 3-(bromomethyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(bromomethyl)thietane 1,1-dioxide
PubChem CID84668634
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Name3-(bromomethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CBr)C1
InChIInChI=1S/C4H7BrO2S/c5-1-4-2-8(6,7)3-4/h4H,1-3H2
InChIKeyGSTCKMBGUGAULZ-UHFFFAOYSA-N
XLogP0.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.07
LogP ≤ 50.43
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-(bromomethyl)thietane 1,1-dioxide?
The IUPAC name of 3-(bromomethyl)thietane 1,1-dioxide (CID 84668634) is 3-(bromomethyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(bromomethyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(bromomethyl)thietane 1,1-dioxide is O=S1(=O)CC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)thietane 1,1-dioxide?
The InChIKey is GSTCKMBGUGAULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2S/c5-1-4-2-8(6,7)3-4/h4H,1-3H2.
What are the key properties of 3-(bromomethyl)thietane 1,1-dioxide?
3-(bromomethyl)thietane 1,1-dioxide has a molecular weight of 199.07 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)thietane 1,1-dioxide is sourced from PubChem (CID 84668634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).