(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid

C8H5F3O3S — CID 88719322

IUPAC(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(C(F)(F)F)o1
InChIInChI=1S/C8H5F3O3S/c9-8(10,11)6-2-1-4(14-6)3-5(15)7(12)13/h1-3,15H,(H,12,13)/b5-3-
InChIKeyWYNKDFCXCAKMBG-HYXAFXHYSA-N
MW238.19 g/mol
LogP2.65
Rot. Bonds2

About (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid

(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid (PubChem CID 88719322) has the molecular formula C8H5F3O3S and a molecular weight of 238.19 g/mol. Its IUPAC name is (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
PubChem CID88719322
Molecular FormulaC8H5F3O3S
Molecular Weight238.19 g/mol
Exact Mass237.99
IUPAC Name(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc(C(F)(F)F)o1
InChIInChI=1S/C8H5F3O3S/c9-8(10,11)6-2-1-4(14-6)3-5(15)7(12)13/h1-3,15H,(H,12,13)/b5-3-
InChIKeyWYNKDFCXCAKMBG-HYXAFXHYSA-N
XLogP2.65
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid (CID 88719322) is (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid is O=C(O)/C(S)=C/c1ccc(C(F)(F)F)o1.
What is the InChIKey of (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is WYNKDFCXCAKMBG-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H5F3O3S/c9-8(10,11)6-2-1-4(14-6)3-5(15)7(12)13/h1-3,15H,(H,12,13)/b5-3-.
What are the key properties of (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid?
(Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 238.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-sulfanyl-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 88719322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).