3-bromodibenzothiophene

C12H7BrS — CID 13415616

IUPAC3-bromodibenzothiophene
SMILESBrc1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7BrS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
InChIKeyFDPBPKDNWCZVQR-UHFFFAOYSA-N
MW263.16 g/mol
LogP4.82
Rot. Bonds

About 3-bromodibenzothiophene

3-bromodibenzothiophene (PubChem CID 13415616) has the molecular formula C12H7BrS and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-bromodibenzothiophene.

Molecular Properties

Compound Name3-bromodibenzothiophene
PubChem CID13415616
Molecular FormulaC12H7BrS
Molecular Weight263.16 g/mol
Exact Mass261.95
IUPAC Name3-bromodibenzothiophene
SMILESBrc1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7BrS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
InChIKeyFDPBPKDNWCZVQR-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromodibenzothiophene?
The IUPAC name of 3-bromodibenzothiophene (CID 13415616) is 3-bromodibenzothiophene.
What is the SMILES notation for 3-bromodibenzothiophene?
The canonical SMILES for 3-bromodibenzothiophene is Brc1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 3-bromodibenzothiophene?
The InChIKey is FDPBPKDNWCZVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H.
What are the key properties of 3-bromodibenzothiophene?
3-bromodibenzothiophene has a molecular weight of 263.16 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromodibenzothiophene is sourced from PubChem (CID 13415616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).