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

C9H10BrFOS — CID 83238330

IUPAC3-(3-bromo-4-fluorophenoxy)propane-1-thiol
SMILESFc1ccc(OCCCS)cc1Br
InChIInChI=1S/C9H10BrFOS/c10-8-6-7(2-3-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2
InChIKeySBTKAKFLUBGATB-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.29
Rot. Bonds4

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

3-(3-bromo-4-fluorophenoxy)propane-1-thiol (PubChem CID 83238330) has the molecular formula C9H10BrFOS and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)propane-1-thiol
PubChem CID83238330
Molecular FormulaC9H10BrFOS
Molecular Weight265.15 g/mol
Exact Mass263.96
IUPAC Name3-(3-bromo-4-fluorophenoxy)propane-1-thiol
SMILESFc1ccc(OCCCS)cc1Br
InChIInChI=1S/C9H10BrFOS/c10-8-6-7(2-3-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2
InChIKeySBTKAKFLUBGATB-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
2-[2-(3-bromo-4-fluorophenoxy)ethoxy]ethanol
CID 83236273
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide
CID 83234936
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)propane-1-thiol?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)propane-1-thiol (CID 83238330) is 3-(3-bromo-4-fluorophenoxy)propane-1-thiol.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)propane-1-thiol?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)propane-1-thiol is Fc1ccc(OCCCS)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)propane-1-thiol?
The InChIKey is SBTKAKFLUBGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFOS/c10-8-6-7(2-3-9(8)11)12-4-1-5-13/h2-3,6,13H,1,4-5H2.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)propane-1-thiol?
3-(3-bromo-4-fluorophenoxy)propane-1-thiol has a molecular weight of 265.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenoxy)propane-1-thiol is sourced from PubChem (CID 83238330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).