3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide

C7H10F3IO3S — CID 114775002

IUPAC3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCCC(F)(F)F)C1
InChIInChI=1S/C7H10F3IO3S/c8-7(9,10)1-2-14-6-4-15(12,13)3-5(6)11/h5-6H,1-4H2
InChIKeyXCIPOVFFKYUIEX-UHFFFAOYSA-N
MW358.12 g/mol
LogP1.56
Rot. Bonds3

About 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide

3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide (PubChem CID 114775002) has the molecular formula C7H10F3IO3S and a molecular weight of 358.12 g/mol. Its IUPAC name is 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide
PubChem CID114775002
Molecular FormulaC7H10F3IO3S
Molecular Weight358.12 g/mol
Exact Mass357.93
IUPAC Name3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OCCC(F)(F)F)C1
InChIInChI=1S/C7H10F3IO3S/c8-7(9,10)1-2-14-6-4-15(12,13)3-5(6)11/h5-6H,1-4H2
InChIKeyXCIPOVFFKYUIEX-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide (CID 114775002) is 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide is O=S1(=O)CC(I)C(OCCC(F)(F)F)C1.
What is the InChIKey of 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide?
The InChIKey is XCIPOVFFKYUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3IO3S/c8-7(9,10)1-2-14-6-4-15(12,13)3-5(6)11/h5-6H,1-4H2.
What are the key properties of 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide?
3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide has a molecular weight of 358.12 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(3,3,3-trifluoropropoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 114775002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).