7-bromo-8H-cyclohepta[b][1]benzothiole

C13H9BrS — CID 167056462

IUPAC7-bromo-8H-cyclohepta[b][1]benzothiole
SMILESBrC1=Cc2sc3ccccc3c2C=CC1
InChIInChI=1S/C13H9BrS/c14-9-4-3-6-11-10-5-1-2-7-12(10)15-13(11)8-9/h1-3,5-8H,4H2
InChIKeyOYJATWPDNICZGC-UHFFFAOYSA-N
MW277.19 g/mol
LogP5.05
Rot. Bonds

About 7-bromo-8H-cyclohepta[b][1]benzothiole

7-bromo-8H-cyclohepta[b][1]benzothiole (PubChem CID 167056462) has the molecular formula C13H9BrS and a molecular weight of 277.19 g/mol. Its IUPAC name is 7-bromo-8H-cyclohepta[b][1]benzothiole.

Molecular Properties

Compound Name7-bromo-8H-cyclohepta[b][1]benzothiole
PubChem CID167056462
Molecular FormulaC13H9BrS
Molecular Weight277.19 g/mol
Exact Mass275.96
IUPAC Name7-bromo-8H-cyclohepta[b][1]benzothiole
SMILESBrC1=Cc2sc3ccccc3c2C=CC1
InChIInChI=1S/C13H9BrS/c14-9-4-3-6-11-10-5-1-2-7-12(10)15-13(11)8-9/h1-3,5-8H,4H2
InChIKeyOYJATWPDNICZGC-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-1H-cyclopenta[b][1]benzothiole
CID 68583963
1-bromo-1,2-dihydrodibenzothiophene
CID 139551326
4-bromo-9-oxatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),3,6,10,12,14,16-octaene
CID 142353444
2-bromo-3-methyl-3,4-dihydrodibenzothiophene
CID 146554864
3-bromodibenzothiophene;1H-indene
CID 174843368
2-bromo-1,2-dihydrodibenzothiophene
CID 135176935
9-fluoro-8,8-dimethylcyclohepta[b][1]benzothiole
CID 177456755
6,7-dihydro-[1]benzothiolo[3,2-b][1]benzofuran
CID 155130932
dibenzothiophene;methane
CID 162233710
1H-thiopyrano[3,4-b][1]benzothiole
CID 141092483
3-bromo-1-benzothiophene-2-thiol
CID 130235749
3-bromo-2-[(E)-2-bromoethenyl]-1-benzothiophene
CID 13119341

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8H-cyclohepta[b][1]benzothiole?
The IUPAC name of 7-bromo-8H-cyclohepta[b][1]benzothiole (CID 167056462) is 7-bromo-8H-cyclohepta[b][1]benzothiole.
What is the SMILES notation for 7-bromo-8H-cyclohepta[b][1]benzothiole?
The canonical SMILES for 7-bromo-8H-cyclohepta[b][1]benzothiole is BrC1=Cc2sc3ccccc3c2C=CC1.
What is the InChIKey of 7-bromo-8H-cyclohepta[b][1]benzothiole?
The InChIKey is OYJATWPDNICZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrS/c14-9-4-3-6-11-10-5-1-2-7-12(10)15-13(11)8-9/h1-3,5-8H,4H2.
What are the key properties of 7-bromo-8H-cyclohepta[b][1]benzothiole?
7-bromo-8H-cyclohepta[b][1]benzothiole has a molecular weight of 277.19 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8H-cyclohepta[b][1]benzothiole is sourced from PubChem (CID 167056462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).