7-bromo-5-sulfanyl-1-benzothiophen-6-ol

C8H5BrOS2 — CID 130840006

IUPAC7-bromo-5-sulfanyl-1-benzothiophen-6-ol
SMILESOc1c(S)cc2ccsc2c1Br
InChIInChI=1S/C8H5BrOS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,10-11H
InChIKeyXJSSURJEXZIDIU-UHFFFAOYSA-N
MW261.17 g/mol
LogP3.66
Rot. Bonds

About 7-bromo-5-sulfanyl-1-benzothiophen-6-ol

7-bromo-5-sulfanyl-1-benzothiophen-6-ol (PubChem CID 130840006) has the molecular formula C8H5BrOS2 and a molecular weight of 261.17 g/mol. Its IUPAC name is 7-bromo-5-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name7-bromo-5-sulfanyl-1-benzothiophen-6-ol
PubChem CID130840006
Molecular FormulaC8H5BrOS2
Molecular Weight261.17 g/mol
Exact Mass259.90
IUPAC Name7-bromo-5-sulfanyl-1-benzothiophen-6-ol
SMILESOc1c(S)cc2ccsc2c1Br
InChIInChI=1S/C8H5BrOS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,10-11H
InChIKeyXJSSURJEXZIDIU-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 53.66
H-Bond Donors ≤ 52
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 7-bromo-5-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 7-bromo-5-sulfanyl-1-benzothiophen-6-ol (CID 130840006) is 7-bromo-5-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 7-bromo-5-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 7-bromo-5-sulfanyl-1-benzothiophen-6-ol is Oc1c(S)cc2ccsc2c1Br.
What is the InChIKey of 7-bromo-5-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is XJSSURJEXZIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrOS2/c9-6-7(10)5(11)3-4-1-2-12-8(4)6/h1-3,10-11H.
What are the key properties of 7-bromo-5-sulfanyl-1-benzothiophen-6-ol?
7-bromo-5-sulfanyl-1-benzothiophen-6-ol has a molecular weight of 261.17 g/mol, XLogP of 3.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 130840006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).