2-bromo-6-ethoxy-1-benzothiophene-3-thiol

C10H9BrOS2 — CID 131075867

IUPAC2-bromo-6-ethoxy-1-benzothiophene-3-thiol
SMILESCCOc1ccc2c(S)c(Br)sc2c1
InChIInChI=1S/C10H9BrOS2/c1-2-12-6-3-4-7-8(5-6)14-10(11)9(7)13/h3-5,13H,2H2,1H3
InChIKeyOKQRBGICFCRUAV-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.35
Rot. Bonds2

About 2-bromo-6-ethoxy-1-benzothiophene-3-thiol

2-bromo-6-ethoxy-1-benzothiophene-3-thiol (PubChem CID 131075867) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-1-benzothiophene-3-thiol
PubChem CID131075867
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name2-bromo-6-ethoxy-1-benzothiophene-3-thiol
SMILESCCOc1ccc2c(S)c(Br)sc2c1
InChIInChI=1S/C10H9BrOS2/c1-2-12-6-3-4-7-8(5-6)14-10(11)9(7)13/h3-5,13H,2H2,1H3
InChIKeyOKQRBGICFCRUAV-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 2-bromo-6-ethoxy-1-benzothiophene-3-thiol?
The IUPAC name of 2-bromo-6-ethoxy-1-benzothiophene-3-thiol (CID 131075867) is 2-bromo-6-ethoxy-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-bromo-6-ethoxy-1-benzothiophene-3-thiol?
The canonical SMILES for 2-bromo-6-ethoxy-1-benzothiophene-3-thiol is CCOc1ccc2c(S)c(Br)sc2c1.
What is the InChIKey of 2-bromo-6-ethoxy-1-benzothiophene-3-thiol?
The InChIKey is OKQRBGICFCRUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-2-12-6-3-4-7-8(5-6)14-10(11)9(7)13/h3-5,13H,2H2,1H3.
What are the key properties of 2-bromo-6-ethoxy-1-benzothiophene-3-thiol?
2-bromo-6-ethoxy-1-benzothiophene-3-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 2-bromo-6-ethoxy-1-benzothiophene-3-thiol is sourced from PubChem (CID 131075867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).