3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile

C9H12N2OS — CID 24697504

IUPAC3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
SMILESCc1ncsc1CCOCCC#N
InChIInChI=1S/C9H12N2OS/c1-8-9(13-7-11-8)3-6-12-5-2-4-10/h7H,2-3,5-6H2,1H3
InChIKeyDWEUDLOWNGBJKJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.92
Rot. Bonds5

About 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile

3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile (PubChem CID 24697504) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
PubChem CID24697504
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
SMILESCc1ncsc1CCOCCC#N
InChIInChI=1S/C9H12N2OS/c1-8-9(13-7-11-8)3-6-12-5-2-4-10/h7H,2-3,5-6H2,1H3
InChIKeyDWEUDLOWNGBJKJ-UHFFFAOYSA-N
XLogP1.92
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
2,2-dimethyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentanenitrile
CID 65257542
2,2-dimethyl-6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexanenitrile
CID 106710371
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
2,2-dimethyl-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butan-1-amine
CID 65248861
N-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pentan-1-amine
CID 62443422
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62071333
4-methyl-5-[2-(2-phenylsulfanylethoxy)ethyl]-1,3-thiazole
CID 79403461
3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 43518282
3,5-difluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 81282980
bis[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-oxoazanium
CID 66636338
4-methyl-5-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-1,3-thiazole
CID 21299291

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile (CID 24697504) is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile is Cc1ncsc1CCOCCC#N.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile?
The InChIKey is DWEUDLOWNGBJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-8-9(13-7-11-8)3-6-12-5-2-4-10/h7H,2-3,5-6H2,1H3.
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile?
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile has a molecular weight of 196.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile is sourced from PubChem (CID 24697504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).