2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile

C9H12N2S — CID 2796703

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
SMILESCC(C)(C)c1csc(CC#N)n1
InChIInChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3
InChIKeyUQISVQVOVFZPGU-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.51
Rot. Bonds1

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

2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 2796703) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID2796703
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile
SMILESCC(C)(C)c1csc(CC#N)n1
InChIInChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3
InChIKeyUQISVQVOVFZPGU-UHFFFAOYSA-N
XLogP2.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile (CID 2796703) is 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile is CC(C)(C)c1csc(CC#N)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is UQISVQVOVFZPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile?
2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 180.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 2796703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).