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

C9H11ClN2OS — CID 175821461

IUPAC4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1scnc1C1CCOCC1
InChIInChI=1S/C9H10N2OS.ClH/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7;/h6-7H,1-4H2;1H
InChIKeyXSQQXCCRKCFKMH-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.33
Rot. Bonds1

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

4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride (PubChem CID 175821461) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride
PubChem CID175821461
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1scnc1C1CCOCC1
InChIInChI=1S/C9H10N2OS.ClH/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7;/h6-7H,1-4H2;1H
InChIKeyXSQQXCCRKCFKMH-UHFFFAOYSA-N
XLogP2.33
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.33
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;hydrochloride?
The IUPAC name of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride (CID 175821461) is 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride is Cl.N#Cc1scnc1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride?
The InChIKey is XSQQXCCRKCFKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS.ClH/c10-5-8-9(11-6-13-8)7-1-3-12-4-2-7;/h6-7H,1-4H2;1H.
What are the key properties of 4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride?
4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile;hydrochloride has a molecular weight of 230.72 g/mol, XLogP of 2.33, 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;hydrochloride is sourced from PubChem (CID 175821461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).