S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate

C9H9IO2S — CID 169458609

IUPACS-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(I)o1
InChIInChI=1S/C9H9IO2S/c1-7(11)13-6-2-3-8-4-5-9(10)12-8/h2-5H,6H2,1H3
InChIKeyUDZTYXXJQOZZTK-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.18
Rot. Bonds3

About S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate

S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169458609) has the molecular formula C9H9IO2S and a molecular weight of 308.14 g/mol. Its IUPAC name is S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate
PubChem CID169458609
Molecular FormulaC9H9IO2S
Molecular Weight308.14 g/mol
Exact Mass307.94
IUPAC NameS-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(I)o1
InChIInChI=1S/C9H9IO2S/c1-7(11)13-6-2-3-8-4-5-9(10)12-8/h2-5H,6H2,1H3
InChIKeyUDZTYXXJQOZZTK-UHFFFAOYSA-N
XLogP3.18
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromoprop-1-enyl)-5-iodofuran
CID 169476773
3-(5-iodofuran-2-yl)prop-2-ene-1-thiol
CID 169456556
3-(5-iodofuran-2-yl)prop-2-en-1-amine
CID 169464799
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
(E)-3-(5-iodofuran-2-yl)-2-methylprop-2-enoic acid
CID 170873010
S-[3-[5-(hydroxymethyl)thiophen-2-yl]prop-2-enyl] ethanethioate
CID 169456617
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
CID 71663485
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
3-(5-iodofuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 78773568
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate (CID 169458609) is S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(I)o1.
What is the InChIKey of S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is UDZTYXXJQOZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2S/c1-7(11)13-6-2-3-8-4-5-9(10)12-8/h2-5H,6H2,1H3.
What are the key properties of S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate?
S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 308.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).