3-ethylsulfanylpropanoyl iodide

C5H9IOS — CID 90341255

IUPAC3-ethylsulfanylpropanoyl iodide
SMILESCCSCCC(=O)I
InChIInChI=1S/C5H9IOS/c1-2-8-4-3-5(6)7/h2-4H2,1H3
InChIKeyBGUCMGQWEMOHPA-UHFFFAOYSA-N
MW244.10 g/mol
LogP2.09
Rot. Bonds4

About 3-ethylsulfanylpropanoyl iodide

3-ethylsulfanylpropanoyl iodide (PubChem CID 90341255) has the molecular formula C5H9IOS and a molecular weight of 244.10 g/mol. Its IUPAC name is 3-ethylsulfanylpropanoyl iodide.

Molecular Properties

Compound Name3-ethylsulfanylpropanoyl iodide
PubChem CID90341255
Molecular FormulaC5H9IOS
Molecular Weight244.10 g/mol
Exact Mass243.94
IUPAC Name3-ethylsulfanylpropanoyl iodide
SMILESCCSCCC(=O)I
InChIInChI=1S/C5H9IOS/c1-2-8-4-3-5(6)7/h2-4H2,1H3
InChIKeyBGUCMGQWEMOHPA-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethylsulfanylpropanoyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropanoyl iodide?
The IUPAC name of 3-ethylsulfanylpropanoyl iodide (CID 90341255) is 3-ethylsulfanylpropanoyl iodide.
What is the SMILES notation for 3-ethylsulfanylpropanoyl iodide?
The canonical SMILES for 3-ethylsulfanylpropanoyl iodide is CCSCCC(=O)I.
What is the InChIKey of 3-ethylsulfanylpropanoyl iodide?
The InChIKey is BGUCMGQWEMOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IOS/c1-2-8-4-3-5(6)7/h2-4H2,1H3.
What are the key properties of 3-ethylsulfanylpropanoyl iodide?
3-ethylsulfanylpropanoyl iodide has a molecular weight of 244.10 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropanoyl iodide is sourced from PubChem (CID 90341255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).