4,7-dibromo-1-benzothiophene-5-thiol

C8H4Br2S2 — CID 130926470

IUPAC4,7-dibromo-1-benzothiophene-5-thiol
SMILESSc1cc(Br)c2sccc2c1Br
InChIInChI=1S/C8H4Br2S2/c9-5-3-6(11)7(10)4-1-2-12-8(4)5/h1-3,11H
InChIKeyMEXUERKXMWQARM-UHFFFAOYSA-N
MW324.06 g/mol
LogP4.72
Rot. Bonds

About 4,7-dibromo-1-benzothiophene-5-thiol

4,7-dibromo-1-benzothiophene-5-thiol (PubChem CID 130926470) has the molecular formula C8H4Br2S2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 4,7-dibromo-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4,7-dibromo-1-benzothiophene-5-thiol
PubChem CID130926470
Molecular FormulaC8H4Br2S2
Molecular Weight324.06 g/mol
Exact Mass321.81
IUPAC Name4,7-dibromo-1-benzothiophene-5-thiol
SMILESSc1cc(Br)c2sccc2c1Br
InChIInChI=1S/C8H4Br2S2/c9-5-3-6(11)7(10)4-1-2-12-8(4)5/h1-3,11H
InChIKeyMEXUERKXMWQARM-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-4-fluoro-1-benzothiophene-6-thiol
CID 131001207
5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
4,7-dibromo-1-benzothiophene-5-carbaldehyde
CID 130914405
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
7-bromo-4-chloro-1-benzothiophen-5-amine
CID 130961119
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
4-bromo-6-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130855113
7-bromo-5-chloro-4-methyl-1-benzothiophene
CID 130969844
7-bromo-6-chloro-1-benzothiophene-5-thiol
CID 131030970
4,5-dibromo-7-methoxy-1-benzothiophene
CID 130926286

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-1-benzothiophene-5-thiol?
The IUPAC name of 4,7-dibromo-1-benzothiophene-5-thiol (CID 130926470) is 4,7-dibromo-1-benzothiophene-5-thiol.
What is the SMILES notation for 4,7-dibromo-1-benzothiophene-5-thiol?
The canonical SMILES for 4,7-dibromo-1-benzothiophene-5-thiol is Sc1cc(Br)c2sccc2c1Br.
What is the InChIKey of 4,7-dibromo-1-benzothiophene-5-thiol?
The InChIKey is MEXUERKXMWQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2S2/c9-5-3-6(11)7(10)4-1-2-12-8(4)5/h1-3,11H.
What are the key properties of 4,7-dibromo-1-benzothiophene-5-thiol?
4,7-dibromo-1-benzothiophene-5-thiol has a molecular weight of 324.06 g/mol, XLogP of 4.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-1-benzothiophene-5-thiol is sourced from PubChem (CID 130926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).