3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide

C15H20Br2O2S — CID 79453869

IUPAC3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1cccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20Br2O2S/c1-12-3-2-4-13(7-12)8-15(10-16,11-17)14-5-6-20(18,19)9-14/h2-4,7,14H,5-6,8-11H2,1H3
InChIKeyVFSKJRIVBDGFAQ-UHFFFAOYSA-N
MW424.20 g/mol
LogP3.75
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453869) has the molecular formula C15H20Br2O2S and a molecular weight of 424.20 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453869
Molecular FormulaC15H20Br2O2S
Molecular Weight424.20 g/mol
Exact Mass421.96
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1cccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20Br2O2S/c1-12-3-2-4-13(7-12)8-15(10-16,11-17)14-5-6-20(18,19)9-14/h2-4,7,14H,5-6,8-11H2,1H3
InChIKeyVFSKJRIVBDGFAQ-UHFFFAOYSA-N
XLogP3.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 53.75
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-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79453869) is 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is Cc1cccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is VFSKJRIVBDGFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O2S/c1-12-3-2-4-13(7-12)8-15(10-16,11-17)14-5-6-20(18,19)9-14/h2-4,7,14H,5-6,8-11H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 424.20 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).