4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

C9H10N2OS — CID 116867032

IUPAC4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1scnc1C1CCOCC1
InChIInChI=1S/C9H10N2OS/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7/h6-7H,1-4H2
InChIKeyWQJYCRDFDGRYPA-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.91
Rot. Bonds1

About 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 116867032) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
PubChem CID116867032
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1scnc1C1CCOCC1
InChIInChI=1S/C9H10N2OS/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7/h6-7H,1-4H2
InChIKeyWQJYCRDFDGRYPA-UHFFFAOYSA-N
XLogP1.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (CID 116867032) is 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is N#Cc1scnc1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WQJYCRDFDGRYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7/h6-7H,1-4H2.
What are the key properties of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 194.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116867032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).