2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile

C11H9N3OS — CID 106921342

IUPAC2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cc(Sc2ncco2)ccc1N
InChIInChI=1S/C11H9N3OS/c12-4-3-8-7-9(1-2-10(8)13)16-11-14-5-6-15-11/h1-2,5-7H,3,13H2
InChIKeyXBPZKKDVGDYSDT-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.47
Rot. Bonds3

About 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile

2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile (PubChem CID 106921342) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile
PubChem CID106921342
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cc(Sc2ncco2)ccc1N
InChIInChI=1S/C11H9N3OS/c12-4-3-8-7-9(1-2-10(8)13)16-11-14-5-6-15-11/h1-2,5-7H,3,13H2
InChIKeyXBPZKKDVGDYSDT-UHFFFAOYSA-N
XLogP2.47
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile (CID 106921342) is 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile is N#CCc1cc(Sc2ncco2)ccc1N.
What is the InChIKey of 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile?
The InChIKey is XBPZKKDVGDYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c12-4-3-8-7-9(1-2-10(8)13)16-11-14-5-6-15-11/h1-2,5-7H,3,13H2.
What are the key properties of 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile?
2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile has a molecular weight of 231.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 106921342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).