8-bromobenzo[e][1]benzothiole

C12H7BrS — CID 821946

IUPAC8-bromobenzo[e][1]benzothiole
SMILESBrc1ccc2ccc3sccc3c2c1
InChIInChI=1S/C12H7BrS/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7H
InChIKeyGJVRDITZBHSRAF-UHFFFAOYSA-N
MW263.16 g/mol
LogP4.82
Rot. Bonds

About 8-bromobenzo[e][1]benzothiole

8-bromobenzo[e][1]benzothiole (PubChem CID 821946) has the molecular formula C12H7BrS and a molecular weight of 263.16 g/mol. Its IUPAC name is 8-bromobenzo[e][1]benzothiole.

Molecular Properties

Compound Name8-bromobenzo[e][1]benzothiole
PubChem CID821946
Molecular FormulaC12H7BrS
Molecular Weight263.16 g/mol
Exact Mass261.95
IUPAC Name8-bromobenzo[e][1]benzothiole
SMILESBrc1ccc2ccc3sccc3c2c1
InChIInChI=1S/C12H7BrS/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7H
InChIKeyGJVRDITZBHSRAF-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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Related Compounds

19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
CID 71560472
6-bromo-1-benzothiophene
CID 12744400
5-bromo-1-benzothiophene
CID 2776578
benzene;benzo[e][1]benzothiole
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thieno[2,3-h]isoquinoline
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5-bromo-3-ethyl-1-benzothiophene
CID 11708535
17-butyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116958
benzo[e][1]benzothiole;pyrimidine
CID 175481177
1,2,7-tribromonaphthalene
CID 150191333
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CID 82373133

Frequently Asked Questions

What is the IUPAC name of 8-bromobenzo[e][1]benzothiole?
The IUPAC name of 8-bromobenzo[e][1]benzothiole (CID 821946) is 8-bromobenzo[e][1]benzothiole.
What is the SMILES notation for 8-bromobenzo[e][1]benzothiole?
The canonical SMILES for 8-bromobenzo[e][1]benzothiole is Brc1ccc2ccc3sccc3c2c1.
What is the InChIKey of 8-bromobenzo[e][1]benzothiole?
The InChIKey is GJVRDITZBHSRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrS/c13-9-3-1-8-2-4-12-10(5-6-14-12)11(8)7-9/h1-7H.
What are the key properties of 8-bromobenzo[e][1]benzothiole?
8-bromobenzo[e][1]benzothiole 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 8-bromobenzo[e][1]benzothiole is sourced from PubChem (CID 821946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).