1-bromo-1,2-dihydrodibenzothiophene

C12H9BrS — CID 139551326

IUPAC1-bromo-1,2-dihydrodibenzothiophene
SMILESBrC1CC=Cc2sc3ccccc3c21
InChIInChI=1S/C12H9BrS/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-4,6-7,9H,5H2
InChIKeyOZXHSSFFDOZWAY-UHFFFAOYSA-N
MW265.18 g/mol
LogP4.75
Rot. Bonds

About 1-bromo-1,2-dihydrodibenzothiophene

1-bromo-1,2-dihydrodibenzothiophene (PubChem CID 139551326) has the molecular formula C12H9BrS and a molecular weight of 265.18 g/mol. Its IUPAC name is 1-bromo-1,2-dihydrodibenzothiophene.

Molecular Properties

Compound Name1-bromo-1,2-dihydrodibenzothiophene
PubChem CID139551326
Molecular FormulaC12H9BrS
Molecular Weight265.18 g/mol
Exact Mass263.96
IUPAC Name1-bromo-1,2-dihydrodibenzothiophene
SMILESBrC1CC=Cc2sc3ccccc3c21
InChIInChI=1S/C12H9BrS/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-4,6-7,9H,5H2
InChIKeyOZXHSSFFDOZWAY-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

13-methyl-8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2,4,6,10-pentaene
CID 142416250
ethane;8-thiatetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2,4,6,10-pentaene
CID 171099983
2-bromo-1,2-dihydrodibenzothiophene
CID 135176935
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076
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CID 116987473
7-bromo-8H-cyclohepta[b][1]benzothiole
CID 167056462
9-methyl-8,9-dihydrodibenzothiophen-4-amine
CID 129310864
dibenzothiophene;methane
CID 162233710
2-methyl-1H-cyclopenta[b][1]benzothiole
CID 68583963
(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464493
(3aS,4S)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464494
2-cyclopropyl-3-iodo-1-benzothiophene
CID 151628210

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2-dihydrodibenzothiophene?
The IUPAC name of 1-bromo-1,2-dihydrodibenzothiophene (CID 139551326) is 1-bromo-1,2-dihydrodibenzothiophene.
What is the SMILES notation for 1-bromo-1,2-dihydrodibenzothiophene?
The canonical SMILES for 1-bromo-1,2-dihydrodibenzothiophene is BrC1CC=Cc2sc3ccccc3c21.
What is the InChIKey of 1-bromo-1,2-dihydrodibenzothiophene?
The InChIKey is OZXHSSFFDOZWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-4,6-7,9H,5H2.
What are the key properties of 1-bromo-1,2-dihydrodibenzothiophene?
1-bromo-1,2-dihydrodibenzothiophene has a molecular weight of 265.18 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2-dihydrodibenzothiophene is sourced from PubChem (CID 139551326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).