2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile

C7H8N2OS — CID 63312646

IUPAC2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
SMILESCC(C#N)Cn1ccsc1=O
InChIInChI=1S/C7H8N2OS/c1-6(4-8)5-9-2-3-11-7(9)10/h2-3,6H,5H2,1H3
InChIKeyLXCGWICGLQLXHR-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.07
Rot. Bonds2

About 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile

2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile (PubChem CID 63312646) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
PubChem CID63312646
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
SMILESCC(C#N)Cn1ccsc1=O
InChIInChI=1S/C7H8N2OS/c1-6(4-8)5-9-2-3-11-7(9)10/h2-3,6H,5H2,1H3
InChIKeyLXCGWICGLQLXHR-UHFFFAOYSA-N
XLogP1.07
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile (CID 63312646) is 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile is CC(C#N)Cn1ccsc1=O.
What is the InChIKey of 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The InChIKey is LXCGWICGLQLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-6(4-8)5-9-2-3-11-7(9)10/h2-3,6H,5H2,1H3.
What are the key properties of 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile has a molecular weight of 168.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile is sourced from PubChem (CID 63312646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).