4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol

C9H7BrS3 — CID 131033759

IUPAC4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1cc(S)c2sccc2c1Br
InChIInChI=1S/C9H7BrS3/c1-12-7-4-6(11)9-5(8(7)10)2-3-13-9/h2-4,11H,1H3
InChIKeyITTHUMCETUYERH-UHFFFAOYSA-N
MW291.26 g/mol
LogP4.67
Rot. Bonds1

About 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol

4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol (PubChem CID 131033759) has the molecular formula C9H7BrS3 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
PubChem CID131033759
Molecular FormulaC9H7BrS3
Molecular Weight291.26 g/mol
Exact Mass289.89
IUPAC Name4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1cc(S)c2sccc2c1Br
InChIInChI=1S/C9H7BrS3/c1-12-7-4-6(11)9-5(8(7)10)2-3-13-9/h2-4,11H,1H3
InChIKeyITTHUMCETUYERH-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-methylsulfanyl-1-benzothiophene-7-thiol?
The IUPAC name of 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol (CID 131033759) is 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol?
The canonical SMILES for 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol is CSc1cc(S)c2sccc2c1Br.
What is the InChIKey of 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol?
The InChIKey is ITTHUMCETUYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrS3/c1-12-7-4-6(11)9-5(8(7)10)2-3-13-9/h2-4,11H,1H3.
What are the key properties of 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol?
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol has a molecular weight of 291.26 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 131033759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).