3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol

C16H17FOS — CID 102988842

IUPAC3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol
SMILESCc1ccc(F)cc1OCC(CS)c1ccccc1
InChIInChI=1S/C16H17FOS/c1-12-7-8-15(17)9-16(12)18-10-14(11-19)13-5-3-2-4-6-13/h2-9,14,19H,10-11H2,1H3
InChIKeyACXULJPPVWQHBA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.23
Rot. Bonds5

About 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol

3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol (PubChem CID 102988842) has the molecular formula C16H17FOS and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol
PubChem CID102988842
Molecular FormulaC16H17FOS
Molecular Weight276.38 g/mol
Exact Mass276.10
IUPAC Name3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol
SMILESCc1ccc(F)cc1OCC(CS)c1ccccc1
InChIInChI=1S/C16H17FOS/c1-12-7-8-15(17)9-16(12)18-10-14(11-19)13-5-3-2-4-6-13/h2-9,14,19H,10-11H2,1H3
InChIKeyACXULJPPVWQHBA-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.23
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

2-(5-fluoro-2-methylphenoxy)-1-(4-methylphenyl)ethanol
CID 102977758
2-bromo-1-(3-bromo-2-phenylpropoxy)-4-fluorobenzene
CID 65015891
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
1-(3,5-dimethylphenyl)-2-(5-fluoro-2-methylphenoxy)-N-methylethanamine
CID 102981071
1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenoxy)ethanamine
CID 107524051
3-(5-fluoro-2-methylphenoxy)-2-methyl-N-propan-2-ylpropan-1-amine
CID 102990248
2-(5-fluoro-2-methylphenoxy)-1-(2,4,6-trimethylphenyl)ethanamine
CID 102981023
2-(5-fluoro-2-methylphenoxy)-1-phenylpropan-1-ol
CID 102983363
1-(5-fluoro-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 84746272
3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol
CID 82010530
3-fluoro-2-phenylpropane-1-thiol
CID 173255366
1-(5-fluoro-2-methylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 102981095

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol?
The IUPAC name of 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol (CID 102988842) is 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol?
The canonical SMILES for 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol is Cc1ccc(F)cc1OCC(CS)c1ccccc1.
What is the InChIKey of 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol?
The InChIKey is ACXULJPPVWQHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FOS/c1-12-7-8-15(17)9-16(12)18-10-14(11-19)13-5-3-2-4-6-13/h2-9,14,19H,10-11H2,1H3.
What are the key properties of 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol?
3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol has a molecular weight of 276.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol is sourced from PubChem (CID 102988842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).