2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile

C6H6N2OS — CID 130132662

IUPAC2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile
SMILESCc1cc(C(O)C#N)sn1
InChIInChI=1S/C6H6N2OS/c1-4-2-6(10-8-4)5(9)3-7/h2,5,9H,1H3
InChIKeyGJLHUQAPOUYOEY-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.01
Rot. Bonds1

About 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile

2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile (PubChem CID 130132662) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile
PubChem CID130132662
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile
SMILESCc1cc(C(O)C#N)sn1
InChIInChI=1S/C6H6N2OS/c1-4-2-6(10-8-4)5(9)3-7/h2,5,9H,1H3
InChIKeyGJLHUQAPOUYOEY-UHFFFAOYSA-N
XLogP1.01
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile (CID 130132662) is 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile is Cc1cc(C(O)C#N)sn1.
What is the InChIKey of 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile?
The InChIKey is GJLHUQAPOUYOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c1-4-2-6(10-8-4)5(9)3-7/h2,5,9H,1H3.
What are the key properties of 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile?
2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile has a molecular weight of 154.19 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-methyl-1,2-thiazol-5-yl)acetonitrile is sourced from PubChem (CID 130132662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).