4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile

C9H11ClN2OS — CID 130580650

IUPAC4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESCC(C)C(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H11ClN2OS/c1-5(2)6(3)13-9-12-8(10)7(4-11)14-9/h5-6H,1-3H3
InChIKeyYPYKGDYOCAGOLI-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.09
Rot. Bonds3

About 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile

4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile (PubChem CID 130580650) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
PubChem CID130580650
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESCC(C)C(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H11ClN2OS/c1-5(2)6(3)13-9-12-8(10)7(4-11)14-9/h5-6H,1-3H3
InChIKeyYPYKGDYOCAGOLI-UHFFFAOYSA-N
XLogP3.09
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile (CID 130580650) is 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile is CC(C)C(C)Oc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is YPYKGDYOCAGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-5(2)6(3)13-9-12-8(10)7(4-11)14-9/h5-6H,1-3H3.
What are the key properties of 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 230.72 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).