4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile

C11H11N3O2S — CID 61366929

IUPAC4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
SMILESN#CCCCS(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C11H11N3O2S/c12-5-1-2-6-17(15)11-14-9-4-3-8(13)7-10(9)16-11/h3-4,7H,1-2,6,13H2
InChIKeyXERDPPKBFFJLJV-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.82
Rot. Bonds4

About 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile

4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile (PubChem CID 61366929) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
PubChem CID61366929
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
SMILESN#CCCCS(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C11H11N3O2S/c12-5-1-2-6-17(15)11-14-9-4-3-8(13)7-10(9)16-11/h3-4,7H,1-2,6,13H2
InChIKeyXERDPPKBFFJLJV-UHFFFAOYSA-N
XLogP1.82
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile?
The IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile (CID 61366929) is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile is N#CCCCS(=O)c1nc2ccc(N)cc2o1.
What is the InChIKey of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile?
The InChIKey is XERDPPKBFFJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-5-1-2-6-17(15)11-14-9-4-3-8(13)7-10(9)16-11/h3-4,7H,1-2,6,13H2.
What are the key properties of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile?
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile has a molecular weight of 249.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile is sourced from PubChem (CID 61366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).