S-(3-iodopropyl) ethanethioate

C5H9IOS — CID 23295756

IUPACS-(3-iodopropyl) ethanethioate
SMILESCC(=O)SCCCI
InChIInChI=1S/C5H9IOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKeyBOOVMOGPBBCODL-UHFFFAOYSA-N
MW244.10 g/mol
LogP2.09
Rot. Bonds3

About S-(3-iodopropyl) ethanethioate

S-(3-iodopropyl) ethanethioate (PubChem CID 23295756) has the molecular formula C5H9IOS and a molecular weight of 244.10 g/mol. Its IUPAC name is S-(3-iodopropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-iodopropyl) ethanethioate
PubChem CID23295756
Molecular FormulaC5H9IOS
Molecular Weight244.10 g/mol
Exact Mass243.94
IUPAC NameS-(3-iodopropyl) ethanethioate
SMILESCC(=O)SCCCI
InChIInChI=1S/C5H9IOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKeyBOOVMOGPBBCODL-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-iodopropyl) ethanethioate?
The IUPAC name of S-(3-iodopropyl) ethanethioate (CID 23295756) is S-(3-iodopropyl) ethanethioate.
What is the SMILES notation for S-(3-iodopropyl) ethanethioate?
The canonical SMILES for S-(3-iodopropyl) ethanethioate is CC(=O)SCCCI.
What is the InChIKey of S-(3-iodopropyl) ethanethioate?
The InChIKey is BOOVMOGPBBCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3.
What are the key properties of S-(3-iodopropyl) ethanethioate?
S-(3-iodopropyl) ethanethioate has a molecular weight of 244.10 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-iodopropyl) ethanethioate is sourced from PubChem (CID 23295756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).