3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol

C10H12BrFOS — CID 114677242

IUPAC3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
SMILESCC(CS)COc1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFOS/c1-7(6-14)5-13-10-4-8(11)2-3-9(10)12/h2-4,7,14H,5-6H2,1H3
InChIKeyAANAPVOQWCCZHV-UHFFFAOYSA-N
MW279.17 g/mol
LogP3.53
Rot. Bonds4

About 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol

3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol (PubChem CID 114677242) has the molecular formula C10H12BrFOS and a molecular weight of 279.17 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
PubChem CID114677242
Molecular FormulaC10H12BrFOS
Molecular Weight279.17 g/mol
Exact Mass277.98
IUPAC Name3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
SMILESCC(CS)COc1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFOS/c1-7(6-14)5-13-10-4-8(11)2-3-9(10)12/h2-4,7,14H,5-6H2,1H3
InChIKeyAANAPVOQWCCZHV-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-fluorophenoxy)-N,2-dimethylpropan-1-amine
CID 114674436
3-(5-bromo-2-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 114674448
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
2-(5-bromo-2-fluorophenoxy)-1-phenylethanamine
CID 114673476
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
4-bromo-2-(ethoxymethoxy)-1-fluorobenzene
CID 114672897
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol (CID 114677242) is 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol is CC(CS)COc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol?
The InChIKey is AANAPVOQWCCZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFOS/c1-7(6-14)5-13-10-4-8(11)2-3-9(10)12/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol?
3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol has a molecular weight of 279.17 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol is sourced from PubChem (CID 114677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).