3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine

C11H16N2OS — CID 83849979

IUPAC3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
SMILESC1Cc2c(noc2C2CCSCC2)CN1
InChIInChI=1S/C11H16N2OS/c1-4-12-7-10-9(1)11(14-13-10)8-2-5-15-6-3-8/h8,12H,1-7H2
InChIKeyQHNMOQSIGGUBRF-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.93
Rot. Bonds1

About 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine

3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine (PubChem CID 83849979) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
PubChem CID83849979
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
SMILESC1Cc2c(noc2C2CCSCC2)CN1
InChIInChI=1S/C11H16N2OS/c1-4-12-7-10-9(1)11(14-13-10)8-2-5-15-6-3-8/h8,12H,1-7H2
InChIKeyQHNMOQSIGGUBRF-UHFFFAOYSA-N
XLogP1.93
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine?
The IUPAC name of 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine (CID 83849979) is 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine.
What is the SMILES notation for 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine?
The canonical SMILES for 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine is C1Cc2c(noc2C2CCSCC2)CN1.
What is the InChIKey of 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine?
The InChIKey is QHNMOQSIGGUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-4-12-7-10-9(1)11(14-13-10)8-2-5-15-6-3-8/h8,12H,1-7H2.
What are the key properties of 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine?
3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine has a molecular weight of 224.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine is sourced from PubChem (CID 83849979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).