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

C7H9IN2O3S — CID 114771823

IUPAC2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(I)o1
InChIInChI=1S/C7H9IN2O3S/c8-7-10-9-6(13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyINQRBDWXCDCWOU-UHFFFAOYSA-N
MW328.13 g/mol
LogP1.31
Rot. Bonds1

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

2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide (PubChem CID 114771823) has the molecular formula C7H9IN2O3S and a molecular weight of 328.13 g/mol. Its IUPAC name is 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide
PubChem CID114771823
Molecular FormulaC7H9IN2O3S
Molecular Weight328.13 g/mol
Exact Mass327.94
IUPAC Name2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(I)o1
InChIInChI=1S/C7H9IN2O3S/c8-7-10-9-6(13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyINQRBDWXCDCWOU-UHFFFAOYSA-N
XLogP1.31
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 104520182
2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
CID 104522217
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
CID 115079727
N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 113422427
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 115078016
5-(1,1-dioxothian-2-yl)-4-methyl-1,2-oxazol-3-amine
CID 104522878
6-(1,1-dioxothian-2-yl)pyridazin-4-amine
CID 117105830
2-(4-propan-2-yl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 104523031
2-(4-tert-butyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 113422585
2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
CID 104522599
2-(1,1-dioxothian-2-yl)phenol
CID 105483986

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide (CID 114771823) is 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide is O=S1(=O)CCCCC1c1nnc(I)o1.
What is the InChIKey of 2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide?
The InChIKey is INQRBDWXCDCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O3S/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-oxadiazol-2-yl)thiane 1,1-dioxide?
2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide has a molecular weight of 328.13 g/mol, XLogP of 1.31, 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-oxadiazol-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 114771823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).