2-bromo-6-ethoxybenzenethiol

C8H9BrOS — CID 91874370

IUPAC2-bromo-6-ethoxybenzenethiol
SMILESCCOc1cccc(Br)c1S
InChIInChI=1S/C8H9BrOS/c1-2-10-7-5-3-4-6(9)8(7)11/h3-5,11H,2H2,1H3
InChIKeyXYGRHLPNUDBDML-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.14
Rot. Bonds2

About 2-bromo-6-ethoxybenzenethiol

2-bromo-6-ethoxybenzenethiol (PubChem CID 91874370) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 2-bromo-6-ethoxybenzenethiol.

Molecular Properties

Compound Name2-bromo-6-ethoxybenzenethiol
PubChem CID91874370
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name2-bromo-6-ethoxybenzenethiol
SMILESCCOc1cccc(Br)c1S
InChIInChI=1S/C8H9BrOS/c1-2-10-7-5-3-4-6(9)8(7)11/h3-5,11H,2H2,1H3
InChIKeyXYGRHLPNUDBDML-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

3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
3-bromo-2-ethoxybenzenethiol
CID 91874337
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756
(2-bromo-6-ethoxyphenyl)phosphonic acid
CID 175587032
1-(2-bromo-6-ethoxyphenyl)-N-methylmethanamine
CID 83899796
1-(bromomethyl)-2-[(2-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-amino-2-(2-bromo-6-ethoxyphenyl)ethanol
CID 83901907
2-amino-3,6-diethoxybenzenethiol
CID 65053438
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526
2,6-dibromo-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 107596896
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxybenzenethiol?
The IUPAC name of 2-bromo-6-ethoxybenzenethiol (CID 91874370) is 2-bromo-6-ethoxybenzenethiol.
What is the SMILES notation for 2-bromo-6-ethoxybenzenethiol?
The canonical SMILES for 2-bromo-6-ethoxybenzenethiol is CCOc1cccc(Br)c1S.
What is the InChIKey of 2-bromo-6-ethoxybenzenethiol?
The InChIKey is XYGRHLPNUDBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-2-10-7-5-3-4-6(9)8(7)11/h3-5,11H,2H2,1H3.
What are the key properties of 2-bromo-6-ethoxybenzenethiol?
2-bromo-6-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 2-bromo-6-ethoxybenzenethiol is sourced from PubChem (CID 91874370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).