7-bromo-2-ethyl-1-benzothiophene-3-thiol

C10H9BrS2 — CID 130883111

IUPAC7-bromo-2-ethyl-1-benzothiophene-3-thiol
SMILESCCc1sc2c(Br)cccc2c1S
InChIInChI=1S/C10H9BrS2/c1-2-8-9(12)6-4-3-5-7(11)10(6)13-8/h3-5,12H,2H2,1H3
InChIKeyWHXWWBKXKDVRKE-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.51
Rot. Bonds1

About 7-bromo-2-ethyl-1-benzothiophene-3-thiol

7-bromo-2-ethyl-1-benzothiophene-3-thiol (PubChem CID 130883111) has the molecular formula C10H9BrS2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 7-bromo-2-ethyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name7-bromo-2-ethyl-1-benzothiophene-3-thiol
PubChem CID130883111
Molecular FormulaC10H9BrS2
Molecular Weight273.22 g/mol
Exact Mass271.93
IUPAC Name7-bromo-2-ethyl-1-benzothiophene-3-thiol
SMILESCCc1sc2c(Br)cccc2c1S
InChIInChI=1S/C10H9BrS2/c1-2-8-9(12)6-4-3-5-7(11)10(6)13-8/h3-5,12H,2H2,1H3
InChIKeyWHXWWBKXKDVRKE-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

7-bromo-3-(bromomethyl)-1-benzothiophene-2-thiol
CID 131030774
2,7-dibromo-3-chloro-1-benzothiophene
CID 130883075
(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methanamine
CID 114378236
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
7-bromo-2-methyl-1-benzothiophene-3-carbonitrile
CID 130792711
N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
CID 114378219
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
7-(bromomethyl)-2-ethyl-3-fluoro-1-benzothiophene
CID 131146368
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980
4-bromo-6-chlorodibenzothiophene
CID 54757064

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-1-benzothiophene-3-thiol?
The IUPAC name of 7-bromo-2-ethyl-1-benzothiophene-3-thiol (CID 130883111) is 7-bromo-2-ethyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 7-bromo-2-ethyl-1-benzothiophene-3-thiol?
The canonical SMILES for 7-bromo-2-ethyl-1-benzothiophene-3-thiol is CCc1sc2c(Br)cccc2c1S.
What is the InChIKey of 7-bromo-2-ethyl-1-benzothiophene-3-thiol?
The InChIKey is WHXWWBKXKDVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS2/c1-2-8-9(12)6-4-3-5-7(11)10(6)13-8/h3-5,12H,2H2,1H3.
What are the key properties of 7-bromo-2-ethyl-1-benzothiophene-3-thiol?
7-bromo-2-ethyl-1-benzothiophene-3-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 7-bromo-2-ethyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 130883111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).