3-bromodibenzothiophene;1H-indene

C21H15BrS — CID 174843368

IUPAC3-bromodibenzothiophene;1H-indene
SMILESBrc1ccc2c(c1)sc1ccccc12.C1=Cc2ccccc2C1
InChIInChI=1S/C12H7BrS.C9H8/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;1-2-5-9-7-3-6-8(9)4-1/h1-7H;1-6H,7H2
InChIKeyGARYQCNUEHLKOB-UHFFFAOYSA-N
MW379.32 g/mol
LogP7.07
Rot. Bonds

About 3-bromodibenzothiophene;1H-indene

3-bromodibenzothiophene;1H-indene (PubChem CID 174843368) has the molecular formula C21H15BrS and a molecular weight of 379.32 g/mol. Its IUPAC name is 3-bromodibenzothiophene;1H-indene.

Molecular Properties

Compound Name3-bromodibenzothiophene;1H-indene
PubChem CID174843368
Molecular FormulaC21H15BrS
Molecular Weight379.32 g/mol
Exact Mass378.01
IUPAC Name3-bromodibenzothiophene;1H-indene
SMILESBrc1ccc2c(c1)sc1ccccc12.C1=Cc2ccccc2C1
InChIInChI=1S/C12H7BrS.C9H8/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;1-2-5-9-7-3-6-8(9)4-1/h1-7H;1-6H,7H2
InChIKeyGARYQCNUEHLKOB-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.32
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromodibenzothiophene;dibenzothiophene
CID 158379286
1H-indene;methane
CID 157370172
1H-indene;methane
CID 22114429
5-bromo-1H-indene
CID 2747571
chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
CID 157372043
2,2-dimethylpropane;1H-indene
CID 91444603
1,4-diphenylbenzene;1H-indene
CID 156634731
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
3-(4-bromo-2,3,5,6-tetradeuteriophenyl)dibenzothiophene
CID 164761186
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327
3-[(4-bromophenyl)-dibenzothiophen-3-ylphosphoryl]dibenzothiophene
CID 169086317
7-bromo-2-dibenzothiophen-2-yldibenzofuran
CID 170101109

Frequently Asked Questions

What is the IUPAC name of 3-bromodibenzothiophene;1H-indene?
The IUPAC name of 3-bromodibenzothiophene;1H-indene (CID 174843368) is 3-bromodibenzothiophene;1H-indene.
What is the SMILES notation for 3-bromodibenzothiophene;1H-indene?
The canonical SMILES for 3-bromodibenzothiophene;1H-indene is Brc1ccc2c(c1)sc1ccccc12.C1=Cc2ccccc2C1.
What is the InChIKey of 3-bromodibenzothiophene;1H-indene?
The InChIKey is GARYQCNUEHLKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrS.C9H8/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;1-2-5-9-7-3-6-8(9)4-1/h1-7H;1-6H,7H2.
What are the key properties of 3-bromodibenzothiophene;1H-indene?
3-bromodibenzothiophene;1H-indene has a molecular weight of 379.32 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromodibenzothiophene;1H-indene is sourced from PubChem (CID 174843368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).