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

C6H6N2S — CID 2320580

IUPAC2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
SMILESCc1nc(CC#N)cs1
InChIInChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
InChIKeyRAPXHYYGOAFSEN-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.52
Rot. Bonds1

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

2-(2-methyl-1,3-thiazol-4-yl)acetonitrile (PubChem CID 2320580) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
PubChem CID2320580
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
SMILESCc1nc(CC#N)cs1
InChIInChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
InChIKeyRAPXHYYGOAFSEN-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-(2-methyl-1,3-thiazol-4-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile (CID 2320580) is 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile is Cc1nc(CC#N)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile?
The InChIKey is RAPXHYYGOAFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile?
2-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)acetonitrile is sourced from PubChem (CID 2320580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).