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

C8H4BrIS2 — CID 130803823

IUPAC3-bromo-5-iodo-1-benzothiophene-6-thiol
SMILESSc1cc2scc(Br)c2cc1I
InChIInChI=1S/C8H4BrIS2/c9-5-3-12-8-2-7(11)6(10)1-4(5)8/h1-3,11H
InChIKeyUUSKBWFWFCYWQH-UHFFFAOYSA-N
MW371.06 g/mol
LogP4.56
Rot. Bonds

About 3-bromo-5-iodo-1-benzothiophene-6-thiol

3-bromo-5-iodo-1-benzothiophene-6-thiol (PubChem CID 130803823) has the molecular formula C8H4BrIS2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 3-bromo-5-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name3-bromo-5-iodo-1-benzothiophene-6-thiol
PubChem CID130803823
Molecular FormulaC8H4BrIS2
Molecular Weight371.06 g/mol
Exact Mass369.80
IUPAC Name3-bromo-5-iodo-1-benzothiophene-6-thiol
SMILESSc1cc2scc(Br)c2cc1I
InChIInChI=1S/C8H4BrIS2/c9-5-3-12-8-2-7(11)6(10)1-4(5)8/h1-3,11H
InChIKeyUUSKBWFWFCYWQH-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

3-iodo-5-methoxy-1-benzothiophene-6-thiol
CID 130788340
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
3-bromo-6-fluoro-1-benzothiophene
CID 58817610
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
2,5-diiodo-1-benzothiophene-6-thiol
CID 131029434
5-bromo-3-iodo-6-methoxy-1-benzothiophene
CID 130884034
3-bromo-6-isocyano-5-methoxy-1-benzothiophene
CID 153455419
3-fluoro-5-iodo-1-benzothiophen-6-amine
CID 130788932
3,5-dibromo-7-iodo-1-benzothiophene
CID 131053401
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
(3-bromo-5-methyl-1-benzothiophen-6-yl)methanol
CID 130870514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 3-bromo-5-iodo-1-benzothiophene-6-thiol (CID 130803823) is 3-bromo-5-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 3-bromo-5-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 3-bromo-5-iodo-1-benzothiophene-6-thiol is Sc1cc2scc(Br)c2cc1I.
What is the InChIKey of 3-bromo-5-iodo-1-benzothiophene-6-thiol?
The InChIKey is UUSKBWFWFCYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIS2/c9-5-3-12-8-2-7(11)6(10)1-4(5)8/h1-3,11H.
What are the key properties of 3-bromo-5-iodo-1-benzothiophene-6-thiol?
3-bromo-5-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 3-bromo-5-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 130803823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).