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

C6H6N2OS — CID 12839818

IUPAC3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
SMILESN#CCCn1ccsc1=O
InChIInChI=1S/C6H6N2OS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1,3H2
InChIKeyDYLVGSHQLFOVCH-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.82
Rot. Bonds2

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

3-(2-oxo-1,3-thiazol-3-yl)propanenitrile (PubChem CID 12839818) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
PubChem CID12839818
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
SMILESN#CCCn1ccsc1=O
InChIInChI=1S/C6H6N2OS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1,3H2
InChIKeyDYLVGSHQLFOVCH-UHFFFAOYSA-N
XLogP0.82
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The IUPAC name of 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile (CID 12839818) is 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile is N#CCCn1ccsc1=O.
What is the InChIKey of 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
The InChIKey is DYLVGSHQLFOVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1,3H2.
What are the key properties of 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile?
3-(2-oxo-1,3-thiazol-3-yl)propanenitrile has a molecular weight of 154.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-thiazol-3-yl)propanenitrile is sourced from PubChem (CID 12839818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).