2-(4-bromophenyl)propane-2-thiol

C9H11BrS — CID 21489042

IUPAC2-(4-bromophenyl)propane-2-thiol
SMILESCC(C)(S)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3
InChIKeyPFFSNIHTVOYIIH-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.61
Rot. Bonds1

About 2-(4-bromophenyl)propane-2-thiol

2-(4-bromophenyl)propane-2-thiol (PubChem CID 21489042) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)propane-2-thiol.

Molecular Properties

Compound Name2-(4-bromophenyl)propane-2-thiol
PubChem CID21489042
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name2-(4-bromophenyl)propane-2-thiol
SMILESCC(C)(S)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3
InChIKeyPFFSNIHTVOYIIH-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)propane-2-thiol 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

(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
2-(4-bromophenyl)propan-2-amine;hydroiodide
CID 163210830
1-bromo-4-(1,1-dimethoxyethyl)benzene
CID 10911782
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
1-bromo-4-(1-fluoro-2-methylpropan-2-yl)benzene
CID 86730298
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
1-(4-bromophenyl)-1-dimethylphosphanylethanol
CID 171643768
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
[(4-bromophenyl)-bis(trimethylsilyl)methyl]-trimethylsilane
CID 552187
2-[4-(1-methylcyclopropyl)phenyl]propane-2-thiol
CID 123237459
2-(4-bromophenyl)-3-methylbutan-2-amine;hydrochloride
CID 75525874

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propane-2-thiol?
The IUPAC name of 2-(4-bromophenyl)propane-2-thiol (CID 21489042) is 2-(4-bromophenyl)propane-2-thiol.
What is the SMILES notation for 2-(4-bromophenyl)propane-2-thiol?
The canonical SMILES for 2-(4-bromophenyl)propane-2-thiol is CC(C)(S)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)propane-2-thiol?
The InChIKey is PFFSNIHTVOYIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3.
What are the key properties of 2-(4-bromophenyl)propane-2-thiol?
2-(4-bromophenyl)propane-2-thiol has a molecular weight of 231.16 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propane-2-thiol is sourced from PubChem (CID 21489042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).