6-bromo-5-ethyl-1-benzothiophene-7-thiol

C10H9BrS2 — CID 130901233

IUPAC6-bromo-5-ethyl-1-benzothiophene-7-thiol
SMILESCCc1cc2ccsc2c(S)c1Br
InChIInChI=1S/C10H9BrS2/c1-2-6-5-7-3-4-13-10(7)9(12)8(6)11/h3-5,12H,2H2,1H3
InChIKeyHVSQTTOBVROKJZ-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.51
Rot. Bonds1

About 6-bromo-5-ethyl-1-benzothiophene-7-thiol

6-bromo-5-ethyl-1-benzothiophene-7-thiol (PubChem CID 130901233) has the molecular formula C10H9BrS2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 6-bromo-5-ethyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-bromo-5-ethyl-1-benzothiophene-7-thiol
PubChem CID130901233
Molecular FormulaC10H9BrS2
Molecular Weight273.22 g/mol
Exact Mass271.93
IUPAC Name6-bromo-5-ethyl-1-benzothiophene-7-thiol
SMILESCCc1cc2ccsc2c(S)c1Br
InChIInChI=1S/C10H9BrS2/c1-2-6-5-7-3-4-13-10(7)9(12)8(6)11/h3-5,12H,2H2,1H3
InChIKeyHVSQTTOBVROKJZ-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
7-bromo-5-ethyl-1-benzothiophen-6-ol
CID 130955960
7-bromo-4,6-diethyl-1-benzothiophene
CID 130826571
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
5-bromo-7-ethoxy-1-benzothiophene-6-thiol
CID 131014234
7-bromo-6-ethyl-1-benzothiophen-4-amine
CID 131091615
6-bromo-5-chloro-7-ethyl-1-benzothiophene
CID 130821097
7-bromo-5-chloro-6-ethyl-1-benzothiophene
CID 130821099
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
4-ethyl-6-methyl-1-benzothiophene-7-thiol
CID 131196353
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104
5-ethyl-7-fluoro-1-benzothiophene-6-carbonitrile
CID 131076564

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-ethyl-1-benzothiophene-7-thiol?
The IUPAC name of 6-bromo-5-ethyl-1-benzothiophene-7-thiol (CID 130901233) is 6-bromo-5-ethyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-bromo-5-ethyl-1-benzothiophene-7-thiol?
The canonical SMILES for 6-bromo-5-ethyl-1-benzothiophene-7-thiol is CCc1cc2ccsc2c(S)c1Br.
What is the InChIKey of 6-bromo-5-ethyl-1-benzothiophene-7-thiol?
The InChIKey is HVSQTTOBVROKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS2/c1-2-6-5-7-3-4-13-10(7)9(12)8(6)11/h3-5,12H,2H2,1H3.
What are the key properties of 6-bromo-5-ethyl-1-benzothiophene-7-thiol?
6-bromo-5-ethyl-1-benzothiophene-7-thiol has a molecular weight of 273.22 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-ethyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).