3-bromo-9,9-dimethylthioxanthene 10,10-dioxide

C15H13BrO2S — CID 130402552

IUPAC3-bromo-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H13BrO2S/c1-15(2)11-5-3-4-6-13(11)19(17,18)14-9-10(16)7-8-12(14)15/h3-9H,1-2H3
InChIKeyMECYWUMGFKQGKD-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.92
Rot. Bonds

About 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide

3-bromo-9,9-dimethylthioxanthene 10,10-dioxide (PubChem CID 130402552) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide.

Molecular Properties

Compound Name3-bromo-9,9-dimethylthioxanthene 10,10-dioxide
PubChem CID130402552
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name3-bromo-9,9-dimethylthioxanthene 10,10-dioxide
SMILESCC1(C)c2ccccc2S(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H13BrO2S/c1-15(2)11-5-3-4-6-13(11)19(17,18)14-9-10(16)7-8-12(14)15/h3-9H,1-2H3
InChIKeyMECYWUMGFKQGKD-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide?
The IUPAC name of 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide (CID 130402552) is 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide.
What is the SMILES notation for 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide?
The canonical SMILES for 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide is CC1(C)c2ccccc2S(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide?
The InChIKey is MECYWUMGFKQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-15(2)11-5-3-4-6-13(11)19(17,18)14-9-10(16)7-8-12(14)15/h3-9H,1-2H3.
What are the key properties of 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide?
3-bromo-9,9-dimethylthioxanthene 10,10-dioxide has a molecular weight of 337.24 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,9-dimethylthioxanthene 10,10-dioxide is sourced from PubChem (CID 130402552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).