(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol

C11H10F4OS — CID 102747791

IUPAC(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol
SMILESFc1ccc(OC/C=C/CS)cc1C(F)(F)F
InChIInChI=1S/C11H10F4OS/c12-10-4-3-8(16-5-1-2-6-17)7-9(10)11(13,14)15/h1-4,7,17H,5-6H2/b2-1+
InChIKeyVPJULHZJXUWLGN-OWOJBTEDSA-N
MW266.26 g/mol
LogP3.71
Rot. Bonds4

About (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol

(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol (PubChem CID 102747791) has the molecular formula C11H10F4OS and a molecular weight of 266.26 g/mol. Its IUPAC name is (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol
PubChem CID102747791
Molecular FormulaC11H10F4OS
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol
SMILESFc1ccc(OC/C=C/CS)cc1C(F)(F)F
InChIInChI=1S/C11H10F4OS/c12-10-4-3-8(16-5-1-2-6-17)7-9(10)11(13,14)15/h1-4,7,17H,5-6H2/b2-1+
InChIKeyVPJULHZJXUWLGN-OWOJBTEDSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747048
2,2,2-trifluoro-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747534
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
CID 102746979
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethylpropan-1-amine
CID 102747245
2-ethoxy-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747527
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
CID 102747732
4-[4-fluoro-3-(trifluoromethyl)phenoxy]butanimidamide
CID 102747213

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol (CID 102747791) is (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol is Fc1ccc(OC/C=C/CS)cc1C(F)(F)F.
What is the InChIKey of (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol?
The InChIKey is VPJULHZJXUWLGN-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10F4OS/c12-10-4-3-8(16-5-1-2-6-17)7-9(10)11(13,14)15/h1-4,7,17H,5-6H2/b2-1+.
What are the key properties of (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol?
(E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol has a molecular weight of 266.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-fluoro-3-(trifluoromethyl)phenoxy]but-2-ene-1-thiol is sourced from PubChem (CID 102747791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).