(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol

C16H15F3O3S — CID 10521368

IUPAC(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S/c1-2-21-15(16(17,18)19)14(13(20)12-9-6-10-22-12)23-11-7-4-3-5-8-11/h3-10,13,20H,2H2,1H3/b15-14+
InChIKeySRMRSGIBSWPGBS-CCEZHUSRSA-N
MW344.35 g/mol
LogP4.92
Rot. Bonds6

About (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol

(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol (PubChem CID 10521368) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol
PubChem CID10521368
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S/c1-2-21-15(16(17,18)19)14(13(20)12-9-6-10-22-12)23-11-7-4-3-5-8-11/h3-10,13,20H,2H2,1H3/b15-14+
InChIKeySRMRSGIBSWPGBS-CCEZHUSRSA-N
XLogP4.92
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol?
The IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol (CID 10521368) is (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol is CCO/C(=C(/Sc1ccccc1)C(O)c1ccco1)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol?
The InChIKey is SRMRSGIBSWPGBS-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-2-21-15(16(17,18)19)14(13(20)12-9-6-10-22-12)23-11-7-4-3-5-8-11/h3-10,13,20H,2H2,1H3/b15-14+.
What are the key properties of (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol?
(E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol has a molecular weight of 344.35 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,4-trifluoro-1-(furan-2-yl)-2-phenylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 10521368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).