2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile

C9H12N2O2S — CID 103376272

IUPAC2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile
SMILESCC(O)C(C)OC(C#N)c1cncs1
InChIInChI=1S/C9H12N2O2S/c1-6(12)7(2)13-8(3-10)9-4-11-5-14-9/h4-8,12H,1-2H3
InChIKeyKOOWZBYSZGUVHE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.49
Rot. Bonds4

About 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile

2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile (PubChem CID 103376272) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile
PubChem CID103376272
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile
SMILESCC(O)C(C)OC(C#N)c1cncs1
InChIInChI=1S/C9H12N2O2S/c1-6(12)7(2)13-8(3-10)9-4-11-5-14-9/h4-8,12H,1-2H3
InChIKeyKOOWZBYSZGUVHE-UHFFFAOYSA-N
XLogP1.49
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile (CID 103376272) is 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile is CC(O)C(C)OC(C#N)c1cncs1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile?
The InChIKey is KOOWZBYSZGUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(12)7(2)13-8(3-10)9-4-11-5-14-9/h4-8,12H,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile?
2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile has a molecular weight of 212.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile is sourced from PubChem (CID 103376272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).