3-(3-bromo-4-fluorophenyl)propane-1-thiol

C9H10BrFS — CID 146910574

IUPAC3-(3-bromo-4-fluorophenyl)propane-1-thiol
SMILESFc1ccc(CCCS)cc1Br
InChIInChI=1S/C9H10BrFS/c10-8-6-7(2-1-5-12)3-4-9(8)11/h3-4,6,12H,1-2,5H2
InChIKeyABFKCOPBAXYQGT-UHFFFAOYSA-N
MW249.15 g/mol
LogP3.45
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)propane-1-thiol

3-(3-bromo-4-fluorophenyl)propane-1-thiol (PubChem CID 146910574) has the molecular formula C9H10BrFS and a molecular weight of 249.15 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)propane-1-thiol
PubChem CID146910574
Molecular FormulaC9H10BrFS
Molecular Weight249.15 g/mol
Exact Mass247.97
IUPAC Name3-(3-bromo-4-fluorophenyl)propane-1-thiol
SMILESFc1ccc(CCCS)cc1Br
InChIInChI=1S/C9H10BrFS/c10-8-6-7(2-1-5-12)3-4-9(8)11/h3-4,6,12H,1-2,5H2
InChIKeyABFKCOPBAXYQGT-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 110917301
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
3-[2-(3-bromo-4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
CID 170456652
3-(3-bromo-4-fluorophenyl)-1-phenylpropan-1-amine
CID 43175857
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 2846037

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)propane-1-thiol?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)propane-1-thiol (CID 146910574) is 3-(3-bromo-4-fluorophenyl)propane-1-thiol.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)propane-1-thiol?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)propane-1-thiol is Fc1ccc(CCCS)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)propane-1-thiol?
The InChIKey is ABFKCOPBAXYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFS/c10-8-6-7(2-1-5-12)3-4-9(8)11/h3-4,6,12H,1-2,5H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)propane-1-thiol?
3-(3-bromo-4-fluorophenyl)propane-1-thiol has a molecular weight of 249.15 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)propane-1-thiol is sourced from PubChem (CID 146910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).