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

C9H11ClN2OS — CID 130580633

IUPAC4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESCCC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H11ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3
InChIKeyJPNCCECHWBBZGE-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.24
Rot. Bonds3

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

4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile (PubChem CID 130580633) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
PubChem CID130580633
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile
SMILESCCC(C)(C)Oc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H11ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3
InChIKeyJPNCCECHWBBZGE-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile (CID 130580633) is 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile is CCC(C)(C)Oc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is JPNCCECHWBBZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3.
What are the key properties of 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 230.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylbutan-2-yloxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130580633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).