4-bromo-1-methyldibenzothiophene

C13H9BrS — CID 123624432

IUPAC4-bromo-1-methyldibenzothiophene
SMILESCc1ccc(Br)c2sc3ccccc3c12
InChIInChI=1S/C13H9BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-7H,1H3
InChIKeyYXSISPCRBPXHCQ-UHFFFAOYSA-N
MW277.19 g/mol
LogP5.13
Rot. Bonds

About 4-bromo-1-methyldibenzothiophene

4-bromo-1-methyldibenzothiophene (PubChem CID 123624432) has the molecular formula C13H9BrS and a molecular weight of 277.19 g/mol. Its IUPAC name is 4-bromo-1-methyldibenzothiophene.

Molecular Properties

Compound Name4-bromo-1-methyldibenzothiophene
PubChem CID123624432
Molecular FormulaC13H9BrS
Molecular Weight277.19 g/mol
Exact Mass275.96
IUPAC Name4-bromo-1-methyldibenzothiophene
SMILESCc1ccc(Br)c2sc3ccccc3c12
InChIInChI=1S/C13H9BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-7H,1H3
InChIKeyYXSISPCRBPXHCQ-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyldibenzothiophene?
The IUPAC name of 4-bromo-1-methyldibenzothiophene (CID 123624432) is 4-bromo-1-methyldibenzothiophene.
What is the SMILES notation for 4-bromo-1-methyldibenzothiophene?
The canonical SMILES for 4-bromo-1-methyldibenzothiophene is Cc1ccc(Br)c2sc3ccccc3c12.
What is the InChIKey of 4-bromo-1-methyldibenzothiophene?
The InChIKey is YXSISPCRBPXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrS/c1-8-6-7-10(14)13-12(8)9-4-2-3-5-11(9)15-13/h2-7H,1H3.
What are the key properties of 4-bromo-1-methyldibenzothiophene?
4-bromo-1-methyldibenzothiophene has a molecular weight of 277.19 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyldibenzothiophene is sourced from PubChem (CID 123624432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).