4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide

C9H13NO4S — CID 117233306

IUPAC4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cnoc2)CC1
InChIInChI=1S/C9H13NO4S/c11-15(12)3-1-8(2-4-15)6-13-9-5-10-14-7-9/h5,7-8H,1-4,6H2
InChIKeyGFFJNXMTNYLGGN-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.88
Rot. Bonds3

About 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide

4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide (PubChem CID 117233306) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide
PubChem CID117233306
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cnoc2)CC1
InChIInChI=1S/C9H13NO4S/c11-15(12)3-1-8(2-4-15)6-13-9-5-10-14-7-9/h5,7-8H,1-4,6H2
InChIKeyGFFJNXMTNYLGGN-UHFFFAOYSA-N
XLogP0.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide (CID 117233306) is 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide is O=S1(=O)CCC(COc2cnoc2)CC1.
What is the InChIKey of 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is GFFJNXMTNYLGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-15(12)3-1-8(2-4-15)6-13-9-5-10-14-7-9/h5,7-8H,1-4,6H2.
What are the key properties of 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide?
4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 231.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-oxazol-4-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 117233306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).