3,7-dibromo-5,5-dimethyldibenzothiophene

C14H12Br2S — CID 146356928

IUPAC3,7-dibromo-5,5-dimethyldibenzothiophene
SMILESCS1(C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C14H12Br2S/c1-17(2)13-7-9(15)3-5-11(13)12-6-4-10(16)8-14(12)17/h3-8H,1-2H3
InChIKeyXDBRXASXCRTOOG-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.67
Rot. Bonds

About 3,7-dibromo-5,5-dimethyldibenzothiophene

3,7-dibromo-5,5-dimethyldibenzothiophene (PubChem CID 146356928) has the molecular formula C14H12Br2S and a molecular weight of 372.13 g/mol. Its IUPAC name is 3,7-dibromo-5,5-dimethyldibenzothiophene.

Molecular Properties

Compound Name3,7-dibromo-5,5-dimethyldibenzothiophene
PubChem CID146356928
Molecular FormulaC14H12Br2S
Molecular Weight372.13 g/mol
Exact Mass369.90
IUPAC Name3,7-dibromo-5,5-dimethyldibenzothiophene
SMILESCS1(C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C14H12Br2S/c1-17(2)13-7-9(15)3-5-11(13)12-6-4-10(16)8-14(12)17/h3-8H,1-2H3
InChIKeyXDBRXASXCRTOOG-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-5,5-dimethyldibenzothiophene?
The IUPAC name of 3,7-dibromo-5,5-dimethyldibenzothiophene (CID 146356928) is 3,7-dibromo-5,5-dimethyldibenzothiophene.
What is the SMILES notation for 3,7-dibromo-5,5-dimethyldibenzothiophene?
The canonical SMILES for 3,7-dibromo-5,5-dimethyldibenzothiophene is CS1(C)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 3,7-dibromo-5,5-dimethyldibenzothiophene?
The InChIKey is XDBRXASXCRTOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S/c1-17(2)13-7-9(15)3-5-11(13)12-6-4-10(16)8-14(12)17/h3-8H,1-2H3.
What are the key properties of 3,7-dibromo-5,5-dimethyldibenzothiophene?
3,7-dibromo-5,5-dimethyldibenzothiophene has a molecular weight of 372.13 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-5,5-dimethyldibenzothiophene is sourced from PubChem (CID 146356928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).