4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide

C8H14I2O4S — CID 131970539

IUPAC4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide
SMILESCC1OS(=O)(=O)C(C)C1OC(CI)CI
InChIInChI=1S/C8H14I2O4S/c1-5-8(13-7(3-9)4-10)6(2)15(11,12)14-5/h5-8H,3-4H2,1-2H3
InChIKeyIRYLQEAKCVODBP-UHFFFAOYSA-N
MW460.07 g/mol
LogP1.75
Rot. Bonds4

About 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide

4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide (PubChem CID 131970539) has the molecular formula C8H14I2O4S and a molecular weight of 460.07 g/mol. Its IUPAC name is 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide
PubChem CID131970539
Molecular FormulaC8H14I2O4S
Molecular Weight460.07 g/mol
Exact Mass459.87
IUPAC Name4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide
SMILESCC1OS(=O)(=O)C(C)C1OC(CI)CI
InChIInChI=1S/C8H14I2O4S/c1-5-8(13-7(3-9)4-10)6(2)15(11,12)14-5/h5-8H,3-4H2,1-2H3
InChIKeyIRYLQEAKCVODBP-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 51.75
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide
CID 154558058
bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
CID 155383838
methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate
CID 90002886
5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
CID 147489916
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
CID 155384273
(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
CID 90002753
5-ethyl-3,5-dimethyl-3,3a,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147725482
3,6-dimethyl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 54523340
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003122
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide?
The IUPAC name of 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide (CID 131970539) is 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide.
What is the SMILES notation for 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide?
The canonical SMILES for 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide is CC1OS(=O)(=O)C(C)C1OC(CI)CI.
What is the InChIKey of 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide?
The InChIKey is IRYLQEAKCVODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14I2O4S/c1-5-8(13-7(3-9)4-10)6(2)15(11,12)14-5/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide?
4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide has a molecular weight of 460.07 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diiodopropan-2-yloxy)-3,5-dimethyloxathiolane 2,2-dioxide is sourced from PubChem (CID 131970539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).