3-bromo-4-[(4-bromophenyl)methyl]thiolane

C11H12Br2S — CID 83191564

IUPAC3-bromo-4-[(4-bromophenyl)methyl]thiolane
SMILESBrc1ccc(CC2CSCC2Br)cc1
InChIInChI=1S/C11H12Br2S/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11H,5-7H2
InChIKeyCZTMZPBXQMIORP-UHFFFAOYSA-N
MW336.09 g/mol
LogP4.12
Rot. Bonds2

About 3-bromo-4-[(4-bromophenyl)methyl]thiolane

3-bromo-4-[(4-bromophenyl)methyl]thiolane (PubChem CID 83191564) has the molecular formula C11H12Br2S and a molecular weight of 336.09 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[(4-bromophenyl)methyl]thiolane
PubChem CID83191564
Molecular FormulaC11H12Br2S
Molecular Weight336.09 g/mol
Exact Mass333.90
IUPAC Name3-bromo-4-[(4-bromophenyl)methyl]thiolane
SMILESBrc1ccc(CC2CSCC2Br)cc1
InChIInChI=1S/C11H12Br2S/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11H,5-7H2
InChIKeyCZTMZPBXQMIORP-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.09
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(4-bromophenyl)methyl]thiolane 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-bromo-4-[(4-bromophenyl)methyl]thiolane?
The IUPAC name of 3-bromo-4-[(4-bromophenyl)methyl]thiolane (CID 83191564) is 3-bromo-4-[(4-bromophenyl)methyl]thiolane.
What is the SMILES notation for 3-bromo-4-[(4-bromophenyl)methyl]thiolane?
The canonical SMILES for 3-bromo-4-[(4-bromophenyl)methyl]thiolane is Brc1ccc(CC2CSCC2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-bromophenyl)methyl]thiolane?
The InChIKey is CZTMZPBXQMIORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2S/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11H,5-7H2.
What are the key properties of 3-bromo-4-[(4-bromophenyl)methyl]thiolane?
3-bromo-4-[(4-bromophenyl)methyl]thiolane has a molecular weight of 336.09 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromophenyl)methyl]thiolane is sourced from PubChem (CID 83191564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).