4-bromo-7-chloro-1-benzothiophene-3-thiol

C8H4BrClS2 — CID 130785916

IUPAC4-bromo-7-chloro-1-benzothiophene-3-thiol
SMILESSc1csc2c(Cl)ccc(Br)c12
InChIInChI=1S/C8H4BrClS2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H
InChIKeyUJQGMTMSVVDVCE-UHFFFAOYSA-N
MW279.61 g/mol
LogP4.61
Rot. Bonds

About 4-bromo-7-chloro-1-benzothiophene-3-thiol

4-bromo-7-chloro-1-benzothiophene-3-thiol (PubChem CID 130785916) has the molecular formula C8H4BrClS2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 4-bromo-7-chloro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name4-bromo-7-chloro-1-benzothiophene-3-thiol
PubChem CID130785916
Molecular FormulaC8H4BrClS2
Molecular Weight279.61 g/mol
Exact Mass277.86
IUPAC Name4-bromo-7-chloro-1-benzothiophene-3-thiol
SMILESSc1csc2c(Cl)ccc(Br)c12
InChIInChI=1S/C8H4BrClS2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H
InChIKeyUJQGMTMSVVDVCE-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-1-benzothiophene-3-thiol?
The IUPAC name of 4-bromo-7-chloro-1-benzothiophene-3-thiol (CID 130785916) is 4-bromo-7-chloro-1-benzothiophene-3-thiol.
What is the SMILES notation for 4-bromo-7-chloro-1-benzothiophene-3-thiol?
The canonical SMILES for 4-bromo-7-chloro-1-benzothiophene-3-thiol is Sc1csc2c(Cl)ccc(Br)c12.
What is the InChIKey of 4-bromo-7-chloro-1-benzothiophene-3-thiol?
The InChIKey is UJQGMTMSVVDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClS2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H.
What are the key properties of 4-bromo-7-chloro-1-benzothiophene-3-thiol?
4-bromo-7-chloro-1-benzothiophene-3-thiol has a molecular weight of 279.61 g/mol, XLogP of 4.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130785916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).