3-bromo-2-ethoxybenzenethiol

C8H9BrOS — CID 91874337

IUPAC3-bromo-2-ethoxybenzenethiol
SMILESCCOc1c(S)cccc1Br
InChIInChI=1S/C8H9BrOS/c1-2-10-8-6(9)4-3-5-7(8)11/h3-5,11H,2H2,1H3
InChIKeyRNRFWAXUGPJHNS-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.14
Rot. Bonds2

About 3-bromo-2-ethoxybenzenethiol

3-bromo-2-ethoxybenzenethiol (PubChem CID 91874337) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 3-bromo-2-ethoxybenzenethiol.

Molecular Properties

Compound Name3-bromo-2-ethoxybenzenethiol
PubChem CID91874337
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name3-bromo-2-ethoxybenzenethiol
SMILESCCOc1c(S)cccc1Br
InChIInChI=1S/C8H9BrOS/c1-2-10-8-6(9)4-3-5-7(8)11/h3-5,11H,2H2,1H3
InChIKeyRNRFWAXUGPJHNS-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.14
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

2-bromo-6-ethoxybenzenethiol
CID 91874370
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
1-bromo-3-[(1R)-1-cyclopropylethyl]-2-ethoxybenzene
CID 130323975
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
1-bromo-6-ethoxynaphthalene
CID 151004603
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
1,3-dibromo-2-hexoxybenzene
CID 101293505
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756
1-bromo-2,3-dipropoxybenzene
CID 91157628
1-bromo-3-methyl-2-propoxybenzene
CID 58352154

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxybenzenethiol?
The IUPAC name of 3-bromo-2-ethoxybenzenethiol (CID 91874337) is 3-bromo-2-ethoxybenzenethiol.
What is the SMILES notation for 3-bromo-2-ethoxybenzenethiol?
The canonical SMILES for 3-bromo-2-ethoxybenzenethiol is CCOc1c(S)cccc1Br.
What is the InChIKey of 3-bromo-2-ethoxybenzenethiol?
The InChIKey is RNRFWAXUGPJHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-2-10-8-6(9)4-3-5-7(8)11/h3-5,11H,2H2,1H3.
What are the key properties of 3-bromo-2-ethoxybenzenethiol?
3-bromo-2-ethoxybenzenethiol has a molecular weight of 233.13 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxybenzenethiol is sourced from PubChem (CID 91874337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).