7-bromo-6-chloro-1-benzothiophene-5-thiol

C8H4BrClS2 — CID 131030970

IUPAC7-bromo-6-chloro-1-benzothiophene-5-thiol
SMILESSc1cc2ccsc2c(Br)c1Cl
InChIInChI=1S/C8H4BrClS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,11H
InChIKeyRKFVMMOKVAWZLH-UHFFFAOYSA-N
MW279.61 g/mol
LogP4.61
Rot. Bonds

About 7-bromo-6-chloro-1-benzothiophene-5-thiol

7-bromo-6-chloro-1-benzothiophene-5-thiol (PubChem CID 131030970) has the molecular formula C8H4BrClS2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 7-bromo-6-chloro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name7-bromo-6-chloro-1-benzothiophene-5-thiol
PubChem CID131030970
Molecular FormulaC8H4BrClS2
Molecular Weight279.61 g/mol
Exact Mass277.86
IUPAC Name7-bromo-6-chloro-1-benzothiophene-5-thiol
SMILESSc1cc2ccsc2c(Br)c1Cl
InChIInChI=1S/C8H4BrClS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,11H
InChIKeyRKFVMMOKVAWZLH-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'}

Analyze 7-bromo-6-chloro-1-benzothiophene-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-1-benzothiophene-5-thiol?
The IUPAC name of 7-bromo-6-chloro-1-benzothiophene-5-thiol (CID 131030970) is 7-bromo-6-chloro-1-benzothiophene-5-thiol.
What is the SMILES notation for 7-bromo-6-chloro-1-benzothiophene-5-thiol?
The canonical SMILES for 7-bromo-6-chloro-1-benzothiophene-5-thiol is Sc1cc2ccsc2c(Br)c1Cl.
What is the InChIKey of 7-bromo-6-chloro-1-benzothiophene-5-thiol?
The InChIKey is RKFVMMOKVAWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,11H.
What are the key properties of 7-bromo-6-chloro-1-benzothiophene-5-thiol?
7-bromo-6-chloro-1-benzothiophene-5-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 7-bromo-6-chloro-1-benzothiophene-5-thiol is sourced from PubChem (CID 131030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).