4-iodothiane

C5H9IS — CID 18525911

IUPAC4-iodothiane
SMILESIC1CCSCC1
InChIInChI=1S/C5H9IS/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyJVBIONNYIWEILC-UHFFFAOYSA-N
MW228.10 g/mol
LogP2.32
Rot. Bonds

About 4-iodothiane

4-iodothiane (PubChem CID 18525911) has the molecular formula C5H9IS and a molecular weight of 228.10 g/mol. Its IUPAC name is 4-iodothiane.

Molecular Properties

Compound Name4-iodothiane
PubChem CID18525911
Molecular FormulaC5H9IS
Molecular Weight228.10 g/mol
Exact Mass227.95
IUPAC Name4-iodothiane
SMILESIC1CCSCC1
InChIInChI=1S/C5H9IS/c6-5-1-3-7-4-2-5/h5H,1-4H2
InChIKeyJVBIONNYIWEILC-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodothiane?
The IUPAC name of 4-iodothiane (CID 18525911) is 4-iodothiane.
What is the SMILES notation for 4-iodothiane?
The canonical SMILES for 4-iodothiane is IC1CCSCC1.
What is the InChIKey of 4-iodothiane?
The InChIKey is JVBIONNYIWEILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IS/c6-5-1-3-7-4-2-5/h5H,1-4H2.
What are the key properties of 4-iodothiane?
4-iodothiane has a molecular weight of 228.10 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodothiane is sourced from PubChem (CID 18525911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).