5-bromo-4-iodo-1-benzothiophene-6-thiol

C8H4BrIS2 — CID 131001287

IUPAC5-bromo-4-iodo-1-benzothiophene-6-thiol
SMILESSc1cc2sccc2c(I)c1Br
InChIInChI=1S/C8H4BrIS2/c9-7-5(11)3-6-4(8(7)10)1-2-12-6/h1-3,11H
InChIKeyHSYXGIPRNXWMKZ-UHFFFAOYSA-N
MW371.06 g/mol
LogP4.56
Rot. Bonds

About 5-bromo-4-iodo-1-benzothiophene-6-thiol

5-bromo-4-iodo-1-benzothiophene-6-thiol (PubChem CID 131001287) has the molecular formula C8H4BrIS2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 5-bromo-4-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-bromo-4-iodo-1-benzothiophene-6-thiol
PubChem CID131001287
Molecular FormulaC8H4BrIS2
Molecular Weight371.06 g/mol
Exact Mass369.80
IUPAC Name5-bromo-4-iodo-1-benzothiophene-6-thiol
SMILESSc1cc2sccc2c(I)c1Br
InChIInChI=1S/C8H4BrIS2/c9-7-5(11)3-6-4(8(7)10)1-2-12-6/h1-3,11H
InChIKeyHSYXGIPRNXWMKZ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.06
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-benzothiophene-5,6-diol
CID 131034090
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
5-bromo-6-iodo-4-methoxy-1-benzothiophene
CID 131059967
4-iodo-5-methyl-1-benzothiophene
CID 146622274
7-bromo-4-fluoro-1-benzothiophene-6-thiol
CID 131001207
4-amino-6-iodo-1-benzothiophene-5-thiol
CID 130821173
5,6-diiodo-4-methyl-1-benzothiophene
CID 130969316
3-bromo-5-iodo-1-benzothiophene-6-thiol
CID 130803823
4,6-dibromo-1-benzothiophen-5-ol
CID 59580169
5-bromo-6-nitro-1-benzothiophene-4-thiol
CID 130884239
6-(bromomethyl)-5-ethyl-4-iodo-1-benzothiophene
CID 130955965
6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
CID 130821204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 5-bromo-4-iodo-1-benzothiophene-6-thiol (CID 131001287) is 5-bromo-4-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-bromo-4-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 5-bromo-4-iodo-1-benzothiophene-6-thiol is Sc1cc2sccc2c(I)c1Br.
What is the InChIKey of 5-bromo-4-iodo-1-benzothiophene-6-thiol?
The InChIKey is HSYXGIPRNXWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIS2/c9-7-5(11)3-6-4(8(7)10)1-2-12-6/h1-3,11H.
What are the key properties of 5-bromo-4-iodo-1-benzothiophene-6-thiol?
5-bromo-4-iodo-1-benzothiophene-6-thiol has a molecular weight of 371.06 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 131001287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).