3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol

C11H13FOS — CID 169455447

IUPAC3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol
SMILESCCOc1cc(F)cc(C=CCS)c1
InChIInChI=1S/C11H13FOS/c1-2-13-11-7-9(4-3-5-14)6-10(12)8-11/h3-4,6-8,14H,2,5H2,1H3
InChIKeyWYHAORSZELNRNF-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.17
Rot. Bonds4

About 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol

3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol (PubChem CID 169455447) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol
PubChem CID169455447
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol
SMILESCCOc1cc(F)cc(C=CCS)c1
InChIInChI=1S/C11H13FOS/c1-2-13-11-7-9(4-3-5-14)6-10(12)8-11/h3-4,6-8,14H,2,5H2,1H3
InChIKeyWYHAORSZELNRNF-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.17
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

1-ethenyl-3-ethoxy-5-fluorobenzene
CID 118268941
3-(3-fluoro-5-methylphenyl)prop-2-ene-1-thiol
CID 169454674
3-(3-ethoxy-5-fluorophenyl)prop-2-enamide
CID 169482023
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
CID 169455659
3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
CID 169455064
2-(3-ethoxy-5-fluorophenyl)ethanol
CID 91657275
1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
CID 170603144
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,2,3-trifluorobenzene
CID 19039041
1-(3-ethoxy-5-fluorophenyl)propan-2-one
CID 118813373
(E)-3-(3-ethoxyphenyl)prop-2-en-1-ol
CID 11073969
(E)-3-(3,5-difluorophenyl)prop-2-en-1-amine
CID 82668283

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol (CID 169455447) is 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol is CCOc1cc(F)cc(C=CCS)c1.
What is the InChIKey of 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol?
The InChIKey is WYHAORSZELNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-2-13-11-7-9(4-3-5-14)6-10(12)8-11/h3-4,6-8,14H,2,5H2,1H3.
What are the key properties of 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol?
3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol has a molecular weight of 212.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).