1-(2-bromophenyl)ethanethiol

C8H9BrS — CID 43124084

IUPAC1-(2-bromophenyl)ethanethiol
SMILESCC(S)c1ccccc1Br
InChIInChI=1S/C8H9BrS/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3
InChIKeyNYXXUCFWWDLZCK-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.44
Rot. Bonds1

About 1-(2-bromophenyl)ethanethiol

1-(2-bromophenyl)ethanethiol (PubChem CID 43124084) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethanethiol.

Molecular Properties

Compound Name1-(2-bromophenyl)ethanethiol
PubChem CID43124084
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name1-(2-bromophenyl)ethanethiol
SMILESCC(S)c1ccccc1Br
InChIInChI=1S/C8H9BrS/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3
InChIKeyNYXXUCFWWDLZCK-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromophenyl)ethanethiol 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

(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083
(2-bromophenyl)-(4-propan-2-ylphenyl)methanol
CID 61083322
(1R)-1-(2-iodophenyl)ethanethiol
CID 87431963
O-[1-(2-bromophenyl)ethyl]hydroxylamine
CID 117104899
(2-bromophenyl)methanediamine
CID 22286781
1-(2-bromophenyl)-1-fluoropropan-2-amine
CID 105490419
(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330
1-(2-bromophenyl)-N-methoxyethanamine
CID 78971724

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethanethiol?
The IUPAC name of 1-(2-bromophenyl)ethanethiol (CID 43124084) is 1-(2-bromophenyl)ethanethiol.
What is the SMILES notation for 1-(2-bromophenyl)ethanethiol?
The canonical SMILES for 1-(2-bromophenyl)ethanethiol is CC(S)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethanethiol?
The InChIKey is NYXXUCFWWDLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3.
What are the key properties of 1-(2-bromophenyl)ethanethiol?
1-(2-bromophenyl)ethanethiol has a molecular weight of 217.13 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethanethiol is sourced from PubChem (CID 43124084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).