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

C11H8N2S — CID 704539

IUPAC2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESN#CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKeySOFCSIBVJROWGI-UHFFFAOYSA-N
MW200.27 g/mol
LogP2.88
Rot. Bonds2

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

2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 704539) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID704539
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESN#CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKeySOFCSIBVJROWGI-UHFFFAOYSA-N
XLogP2.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (CID 704539) is 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is N#CCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is SOFCSIBVJROWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2.
What are the key properties of 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 200.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).