2-(2-bromoethyl)benzenethiol

C8H9BrS — CID 22048103

IUPAC2-(2-bromoethyl)benzenethiol
SMILESSc1ccccc1CCBr
InChIInChI=1S/C8H9BrS/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6H2
InChIKeyXYSCRDRVUCGBIK-UHFFFAOYSA-N
MW217.13 g/mol
LogP2.91
Rot. Bonds2

About 2-(2-bromoethyl)benzenethiol

2-(2-bromoethyl)benzenethiol (PubChem CID 22048103) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 2-(2-bromoethyl)benzenethiol.

Molecular Properties

Compound Name2-(2-bromoethyl)benzenethiol
PubChem CID22048103
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name2-(2-bromoethyl)benzenethiol
SMILESSc1ccccc1CCBr
InChIInChI=1S/C8H9BrS/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6H2
InChIKeyXYSCRDRVUCGBIK-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-bromoethyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromoethyl)naphthalene;hydrofluoride
CID 174588408
1-(2-bromoethyl)-2-propylbenzene
CID 70218831
2-butylbenzenethiol;trihydrofluoride
CID 173024842
1-(2-bromoethyl)-2-(dichloromethyl)benzene
CID 86151728
[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium
CID 5143606
2-(2-methylsulfonylethyl)benzenethiol
CID 54155278
2-(2-bromoethyl)benzonitrile
CID 57227888
2-ethylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173051848
acetic acid;1-(2-bromoethyl)naphthalene
CID 174648093
11,12-dihydrobenzo[c][1,2]benzodithiocine 5,6-dioxide;ethane;2-[2-(2-sulfanylphenyl)ethyl]benzenethiol
CID 158923678
acetylene;1-(2-bromoethyl)-2-methoxybenzene
CID 143927772
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)benzenethiol?
The IUPAC name of 2-(2-bromoethyl)benzenethiol (CID 22048103) is 2-(2-bromoethyl)benzenethiol.
What is the SMILES notation for 2-(2-bromoethyl)benzenethiol?
The canonical SMILES for 2-(2-bromoethyl)benzenethiol is Sc1ccccc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)benzenethiol?
The InChIKey is XYSCRDRVUCGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6H2.
What are the key properties of 2-(2-bromoethyl)benzenethiol?
2-(2-bromoethyl)benzenethiol has a molecular weight of 217.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)benzenethiol is sourced from PubChem (CID 22048103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).