5-bromo-2-ethoxy-1-benzothiophene-4-thiol

C10H9BrOS2 — CID 130866367

IUPAC5-bromo-2-ethoxy-1-benzothiophene-4-thiol
SMILESCCOc1cc2c(S)c(Br)ccc2s1
InChIInChI=1S/C10H9BrOS2/c1-2-12-9-5-6-8(14-9)4-3-7(11)10(6)13/h3-5,13H,2H2,1H3
InChIKeyQMAMOHZURCMETO-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.35
Rot. Bonds2

About 5-bromo-2-ethoxy-1-benzothiophene-4-thiol

5-bromo-2-ethoxy-1-benzothiophene-4-thiol (PubChem CID 130866367) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name5-bromo-2-ethoxy-1-benzothiophene-4-thiol
PubChem CID130866367
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name5-bromo-2-ethoxy-1-benzothiophene-4-thiol
SMILESCCOc1cc2c(S)c(Br)ccc2s1
InChIInChI=1S/C10H9BrOS2/c1-2-12-9-5-6-8(14-9)4-3-7(11)10(6)13/h3-5,13H,2H2,1H3
InChIKeyQMAMOHZURCMETO-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.35
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 5-bromo-2-ethoxy-1-benzothiophene-4-thiol?
The IUPAC name of 5-bromo-2-ethoxy-1-benzothiophene-4-thiol (CID 130866367) is 5-bromo-2-ethoxy-1-benzothiophene-4-thiol.
What is the SMILES notation for 5-bromo-2-ethoxy-1-benzothiophene-4-thiol?
The canonical SMILES for 5-bromo-2-ethoxy-1-benzothiophene-4-thiol is CCOc1cc2c(S)c(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-ethoxy-1-benzothiophene-4-thiol?
The InChIKey is QMAMOHZURCMETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-2-12-9-5-6-8(14-9)4-3-7(11)10(6)13/h3-5,13H,2H2,1H3.
What are the key properties of 5-bromo-2-ethoxy-1-benzothiophene-4-thiol?
5-bromo-2-ethoxy-1-benzothiophene-4-thiol has a molecular weight of 289.22 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-1-benzothiophene-4-thiol is sourced from PubChem (CID 130866367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).