3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol

C11H11FO2S — CID 169487059

IUPAC3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
SMILESCOCOc1ccc(C#CCS)c(F)c1
InChIInChI=1S/C11H11FO2S/c1-13-8-14-10-5-4-9(3-2-6-15)11(12)7-10/h4-5,7,15H,6,8H2,1H3
InChIKeyJFICEUQDWMJARO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.09
Rot. Bonds3

About 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol

3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol (PubChem CID 169487059) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
PubChem CID169487059
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
SMILESCOCOc1ccc(C#CCS)c(F)c1
InChIInChI=1S/C11H11FO2S/c1-13-8-14-10-5-4-9(3-2-6-15)11(12)7-10/h4-5,7,15H,6,8H2,1H3
InChIKeyJFICEUQDWMJARO-UHFFFAOYSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
4-[2-fluoro-4-(methoxymethoxy)phenyl]-N-methylbut-3-yn-1-amine
CID 170464817
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
2-fluoro-4-(methoxymethoxy)-1-methylbenzene
CID 54289403
1-tert-butyl-2-fluoro-4-(methoxymethoxy)benzene
CID 146377288
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
3-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202424
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
(1R)-1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanol
CID 107720039
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol (CID 169487059) is 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol is COCOc1ccc(C#CCS)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol?
The InChIKey is JFICEUQDWMJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-13-8-14-10-5-4-9(3-2-6-15)11(12)7-10/h4-5,7,15H,6,8H2,1H3.
What are the key properties of 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol?
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol has a molecular weight of 226.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).