4-iodo-1,3,2-dioxathiane 2,2-dioxide

C3H5IO4S — CID 146263623

IUPAC4-iodo-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OCCC(I)O1
InChIInChI=1S/C3H5IO4S/c4-3-1-2-7-9(5,6)8-3/h3H,1-2H2
InChIKeyOLQHILSRAHUPGY-UHFFFAOYSA-N
MW264.04 g/mol
LogP0.43
Rot. Bonds

About 4-iodo-1,3,2-dioxathiane 2,2-dioxide

4-iodo-1,3,2-dioxathiane 2,2-dioxide (PubChem CID 146263623) has the molecular formula C3H5IO4S and a molecular weight of 264.04 g/mol. Its IUPAC name is 4-iodo-1,3,2-dioxathiane 2,2-dioxide.

Molecular Properties

Compound Name4-iodo-1,3,2-dioxathiane 2,2-dioxide
PubChem CID146263623
Molecular FormulaC3H5IO4S
Molecular Weight264.04 g/mol
Exact Mass263.90
IUPAC Name4-iodo-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OCCC(I)O1
InChIInChI=1S/C3H5IO4S/c4-3-1-2-7-9(5,6)8-3/h3H,1-2H2
InChIKeyOLQHILSRAHUPGY-UHFFFAOYSA-N
XLogP0.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1,3,2-dioxathiolane 2,2-dioxide
CID 90360634
1,2,4,3-trioxathiane 3,3-dioxide;hydrate
CID 174833431
3-ethenyloxathiolane 2,2-dioxide
CID 59021308
3-bromooxathiolane 2,2-dioxide
CID 71376473
benzene;1,2,4,3-trioxathiane 3,3-dioxide
CID 174844968
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 11275189
1,3,2-dioxathiolane 2,2-dioxide;sulfuric acid
CID 172854846
1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide
CID 88624468
(2,2-dioxooxathiolan-3-yl)methanol
CID 154005976
5-methyloxathiepane 2,2-dioxide
CID 89251453
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,3,2-dioxathiane 2,2-dioxide?
The IUPAC name of 4-iodo-1,3,2-dioxathiane 2,2-dioxide (CID 146263623) is 4-iodo-1,3,2-dioxathiane 2,2-dioxide.
What is the SMILES notation for 4-iodo-1,3,2-dioxathiane 2,2-dioxide?
The canonical SMILES for 4-iodo-1,3,2-dioxathiane 2,2-dioxide is O=S1(=O)OCCC(I)O1.
What is the InChIKey of 4-iodo-1,3,2-dioxathiane 2,2-dioxide?
The InChIKey is OLQHILSRAHUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IO4S/c4-3-1-2-7-9(5,6)8-3/h3H,1-2H2.
What are the key properties of 4-iodo-1,3,2-dioxathiane 2,2-dioxide?
4-iodo-1,3,2-dioxathiane 2,2-dioxide has a molecular weight of 264.04 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,3,2-dioxathiane 2,2-dioxide is sourced from PubChem (CID 146263623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).