4-(thian-4-ylmethoxy)-1,2-oxazole

C9H13NO2S — CID 117233305

IUPAC4-(thian-4-ylmethoxy)-1,2-oxazole
SMILESc1nocc1OCC1CCSCC1
InChIInChI=1S/C9H13NO2S/c1-3-13-4-2-8(1)6-11-9-5-10-12-7-9/h5,7-8H,1-4,6H2
InChIKeyXNKDXOXPFNQQTD-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.20
Rot. Bonds3

About 4-(thian-4-ylmethoxy)-1,2-oxazole

4-(thian-4-ylmethoxy)-1,2-oxazole (PubChem CID 117233305) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 4-(thian-4-ylmethoxy)-1,2-oxazole.

Molecular Properties

Compound Name4-(thian-4-ylmethoxy)-1,2-oxazole
PubChem CID117233305
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name4-(thian-4-ylmethoxy)-1,2-oxazole
SMILESc1nocc1OCC1CCSCC1
InChIInChI=1S/C9H13NO2S/c1-3-13-4-2-8(1)6-11-9-5-10-12-7-9/h5,7-8H,1-4,6H2
InChIKeyXNKDXOXPFNQQTD-UHFFFAOYSA-N
XLogP2.20
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-ylmethoxy)-1,2-oxazole?
The IUPAC name of 4-(thian-4-ylmethoxy)-1,2-oxazole (CID 117233305) is 4-(thian-4-ylmethoxy)-1,2-oxazole.
What is the SMILES notation for 4-(thian-4-ylmethoxy)-1,2-oxazole?
The canonical SMILES for 4-(thian-4-ylmethoxy)-1,2-oxazole is c1nocc1OCC1CCSCC1.
What is the InChIKey of 4-(thian-4-ylmethoxy)-1,2-oxazole?
The InChIKey is XNKDXOXPFNQQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-13-4-2-8(1)6-11-9-5-10-12-7-9/h5,7-8H,1-4,6H2.
What are the key properties of 4-(thian-4-ylmethoxy)-1,2-oxazole?
4-(thian-4-ylmethoxy)-1,2-oxazole has a molecular weight of 199.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-ylmethoxy)-1,2-oxazole is sourced from PubChem (CID 117233305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).