3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol

C11H14F2OS — CID 82010530

IUPAC3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol
SMILESFC(F)COCC(CS)c1ccccc1
InChIInChI=1S/C11H14F2OS/c12-11(13)7-14-6-10(8-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2
InChIKeyDFQXPDIHVFJTRV-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.98
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol

3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol (PubChem CID 82010530) has the molecular formula C11H14F2OS and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol
PubChem CID82010530
Molecular FormulaC11H14F2OS
Molecular Weight232.30 g/mol
Exact Mass232.07
IUPAC Name3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol
SMILESFC(F)COCC(CS)c1ccccc1
InChIInChI=1S/C11H14F2OS/c12-11(13)7-14-6-10(8-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2
InChIKeyDFQXPDIHVFJTRV-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.98
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-fluoro-2-phenylpropane-1-thiol
CID 173255366
3-(3-hydroxy-2-phenylpropoxy)-2-phenylpropan-1-ol
CID 56973826
3-(3-methoxy-3-methylbutoxy)-2-phenylpropane-1-thiol
CID 106668916
3-(5-fluoro-2-methylphenoxy)-2-phenylpropane-1-thiol
CID 102988842
3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
CID 107669466
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
CID 175374761
2-(2,2-difluoroethoxy)-1-(3-fluorophenyl)ethanamine
CID 107523915
N-[2-(2,2-difluoroethoxy)ethyl]aniline
CID 82010381
N-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 102977075
2-(2,2-difluoroethoxy)-1-(3-methylphenyl)ethanamine
CID 82003944
(1,5-difluoro-4-phenylpentan-2-yl)benzene
CID 59266877
2-(2,2-difluoroethoxy)-1-(3-methoxyphenyl)ethanamine
CID 82004138

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol?
The IUPAC name of 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol (CID 82010530) is 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol?
The canonical SMILES for 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol is FC(F)COCC(CS)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol?
The InChIKey is DFQXPDIHVFJTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2OS/c12-11(13)7-14-6-10(8-15)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2.
What are the key properties of 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol?
3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol has a molecular weight of 232.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-2-phenylpropane-1-thiol is sourced from PubChem (CID 82010530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).