3,4-dibromo-3-methylthiolane 1,1-dioxide

C5H8Br2O2S — CID 5020529

IUPAC3,4-dibromo-3-methylthiolane 1,1-dioxide
SMILESCC1(Br)CS(=O)(=O)CC1Br
InChIInChI=1S/C5H8Br2O2S/c1-5(7)3-10(8,9)2-4(5)6/h4H,2-3H2,1H3
InChIKeyNRTPKWCCOPMHSN-UHFFFAOYSA-N
MW291.99 g/mol
LogP1.33
Rot. Bonds

About 3,4-dibromo-3-methylthiolane 1,1-dioxide

3,4-dibromo-3-methylthiolane 1,1-dioxide (PubChem CID 5020529) has the molecular formula C5H8Br2O2S and a molecular weight of 291.99 g/mol. Its IUPAC name is 3,4-dibromo-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3,4-dibromo-3-methylthiolane 1,1-dioxide
PubChem CID5020529
Molecular FormulaC5H8Br2O2S
Molecular Weight291.99 g/mol
Exact Mass289.86
IUPAC Name3,4-dibromo-3-methylthiolane 1,1-dioxide
SMILESCC1(Br)CS(=O)(=O)CC1Br
InChIInChI=1S/C5H8Br2O2S/c1-5(7)3-10(8,9)2-4(5)6/h4H,2-3H2,1H3
InChIKeyNRTPKWCCOPMHSN-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.99
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-3-methylthiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3,4-dibromo-3-methylthiolane 1,1-dioxide (CID 5020529) is 3,4-dibromo-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3,4-dibromo-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3,4-dibromo-3-methylthiolane 1,1-dioxide is CC1(Br)CS(=O)(=O)CC1Br.
What is the InChIKey of 3,4-dibromo-3-methylthiolane 1,1-dioxide?
The InChIKey is NRTPKWCCOPMHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2O2S/c1-5(7)3-10(8,9)2-4(5)6/h4H,2-3H2,1H3.
What are the key properties of 3,4-dibromo-3-methylthiolane 1,1-dioxide?
3,4-dibromo-3-methylthiolane 1,1-dioxide has a molecular weight of 291.99 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 5020529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).