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

C10H9BrOS2 — CID 131098357

IUPAC6-bromo-3-ethoxy-1-benzothiophene-2-thiol
SMILESCCOc1c(S)sc2cc(Br)ccc12
InChIInChI=1S/C10H9BrOS2/c1-2-12-9-7-4-3-6(11)5-8(7)14-10(9)13/h3-5,13H,2H2,1H3
InChIKeyYXOSYOSGCOQZSG-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.35
Rot. Bonds2

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

6-bromo-3-ethoxy-1-benzothiophene-2-thiol (PubChem CID 131098357) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 6-bromo-3-ethoxy-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name6-bromo-3-ethoxy-1-benzothiophene-2-thiol
PubChem CID131098357
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name6-bromo-3-ethoxy-1-benzothiophene-2-thiol
SMILESCCOc1c(S)sc2cc(Br)ccc12
InChIInChI=1S/C10H9BrOS2/c1-2-12-9-7-4-3-6(11)5-8(7)14-10(9)13/h3-5,13H,2H2,1H3
InChIKeyYXOSYOSGCOQZSG-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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Related Compounds

6-bromo-3-ethoxy-1-benzothiophen-2-amine
CID 131075965
2-bromo-6-ethoxy-1-benzothiophene-3-thiol
CID 131075867
2-amino-4-ethoxy-1-benzothiophene-5-thiol
CID 131080544
ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076156
4-bromo-1-ethoxy-2-iodobenzene
CID 81479588
5-bromo-2-ethoxy-1-benzothiophene-4-thiol
CID 130866367
ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076155
2,5-dibromo-3-ethyl-1-benzothiophene
CID 131030787
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720
3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
2-bromo-7-ethoxynaphthalene
CID 22240149
3-bromo-2-ethoxybenzenethiol
CID 91874337

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethoxy-1-benzothiophene-2-thiol?
The IUPAC name of 6-bromo-3-ethoxy-1-benzothiophene-2-thiol (CID 131098357) is 6-bromo-3-ethoxy-1-benzothiophene-2-thiol.
What is the SMILES notation for 6-bromo-3-ethoxy-1-benzothiophene-2-thiol?
The canonical SMILES for 6-bromo-3-ethoxy-1-benzothiophene-2-thiol is CCOc1c(S)sc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-ethoxy-1-benzothiophene-2-thiol?
The InChIKey is YXOSYOSGCOQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-2-12-9-7-4-3-6(11)5-8(7)14-10(9)13/h3-5,13H,2H2,1H3.
What are the key properties of 6-bromo-3-ethoxy-1-benzothiophene-2-thiol?
6-bromo-3-ethoxy-1-benzothiophene-2-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 6-bromo-3-ethoxy-1-benzothiophene-2-thiol is sourced from PubChem (CID 131098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).