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

C5H8Br2O2S — CID 170913288

IUPAC3,3-bis(bromomethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CBr)(CBr)C1
InChIInChI=1S/C5H8Br2O2S/c6-1-5(2-7)3-10(8,9)4-5/h1-4H2
InChIKeyILPKVKXFASYSBF-UHFFFAOYSA-N
MW291.99 g/mol
LogP1.19
Rot. Bonds2

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

3,3-bis(bromomethyl)thietane 1,1-dioxide (PubChem CID 170913288) has the molecular formula C5H8Br2O2S and a molecular weight of 291.99 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3,3-bis(bromomethyl)thietane 1,1-dioxide
PubChem CID170913288
Molecular FormulaC5H8Br2O2S
Molecular Weight291.99 g/mol
Exact Mass289.86
IUPAC Name3,3-bis(bromomethyl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(CBr)(CBr)C1
InChIInChI=1S/C5H8Br2O2S/c6-1-5(2-7)3-10(8,9)4-5/h1-4H2
InChIKeyILPKVKXFASYSBF-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.99
LogP ≤ 51.19
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-bis(bromomethyl)thietane 1,1-dioxide?
The IUPAC name of 3,3-bis(bromomethyl)thietane 1,1-dioxide (CID 170913288) is 3,3-bis(bromomethyl)thietane 1,1-dioxide.
What is the SMILES notation for 3,3-bis(bromomethyl)thietane 1,1-dioxide?
The canonical SMILES for 3,3-bis(bromomethyl)thietane 1,1-dioxide is O=S1(=O)CC(CBr)(CBr)C1.
What is the InChIKey of 3,3-bis(bromomethyl)thietane 1,1-dioxide?
The InChIKey is ILPKVKXFASYSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2O2S/c6-1-5(2-7)3-10(8,9)4-5/h1-4H2.
What are the key properties of 3,3-bis(bromomethyl)thietane 1,1-dioxide?
3,3-bis(bromomethyl)thietane 1,1-dioxide has a molecular weight of 291.99 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)thietane 1,1-dioxide is sourced from PubChem (CID 170913288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).