2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide

C7H9IN2O2S2 — CID 104522217

IUPAC2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(I)s1
InChIInChI=1S/C7H9IN2O2S2/c8-7-10-9-6(13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyZCFISBQFOMGUEY-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.78
Rot. Bonds1

About 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide

2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide (PubChem CID 104522217) has the molecular formula C7H9IN2O2S2 and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
PubChem CID104522217
Molecular FormulaC7H9IN2O2S2
Molecular Weight344.20 g/mol
Exact Mass343.92
IUPAC Name2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(I)s1
InChIInChI=1S/C7H9IN2O2S2/c8-7-10-9-6(13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyZCFISBQFOMGUEY-UHFFFAOYSA-N
XLogP1.78
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide (CID 104522217) is 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide is O=S1(=O)CCCCC1c1nnc(I)s1.
What is the InChIKey of 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide?
The InChIKey is ZCFISBQFOMGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2S2/c8-7-10-9-6(13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2.
What are the key properties of 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide?
2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide has a molecular weight of 344.20 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 104522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).