3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

C6H8IN3O2S — CID 79784242

IUPAC3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(I)n2)C1
InChIInChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2
InChIKeyBXDKPOPWJBUHAG-UHFFFAOYSA-N
MW313.12 g/mol
LogP0.24
Rot. Bonds1

About 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (PubChem CID 79784242) has the molecular formula C6H8IN3O2S and a molecular weight of 313.12 g/mol. Its IUPAC name is 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
PubChem CID79784242
Molecular FormulaC6H8IN3O2S
Molecular Weight313.12 g/mol
Exact Mass312.94
IUPAC Name3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cnc(I)n2)C1
InChIInChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2
InChIKeyBXDKPOPWJBUHAG-UHFFFAOYSA-N
XLogP0.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 50.24
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 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (CID 79784242) is 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(n2cnc(I)n2)C1.
What is the InChIKey of 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is BXDKPOPWJBUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2.
What are the key properties of 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 313.12 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 79784242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).