2-(4-methyl-1,3-thiazol-2-yl)acetonitrile

C6H6N2S — CID 737184

IUPAC2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1csc(CC#N)n1
InChIInChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3
InChIKeyXSRRCOBFMZWKJR-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.52
Rot. Bonds1

About 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile

2-(4-methyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 737184) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID737184
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1csc(CC#N)n1
InChIInChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3
InChIKeyXSRRCOBFMZWKJR-UHFFFAOYSA-N
XLogP1.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile (CID 737184) is 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile is Cc1csc(CC#N)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is XSRRCOBFMZWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile?
2-(4-methyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 138.19 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 737184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).