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

C11H11N3OS — CID 61358286

IUPAC4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C11H11N3OS/c12-5-1-2-6-16-11-14-9-4-3-8(13)7-10(9)15-11/h3-4,7H,1-2,6,13H2
InChIKeyDTTKGJPZCZGLHG-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.81
Rot. Bonds4

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

4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile (PubChem CID 61358286) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
PubChem CID61358286
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nc2ccc(N)cc2o1
InChIInChI=1S/C11H11N3OS/c12-5-1-2-6-16-11-14-9-4-3-8(13)7-10(9)15-11/h3-4,7H,1-2,6,13H2
InChIKeyDTTKGJPZCZGLHG-UHFFFAOYSA-N
XLogP2.81
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.81
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'}

Analyze 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 103013697
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
CID 79893497
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 114531096
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931884
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile (CID 61358286) is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile is N#CCCCSc1nc2ccc(N)cc2o1.
What is the InChIKey of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile?
The InChIKey is DTTKGJPZCZGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-5-1-2-6-16-11-14-9-4-3-8(13)7-10(9)15-11/h3-4,7H,1-2,6,13H2.
What are the key properties of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile?
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile has a molecular weight of 233.30 g/mol, XLogP of 2.81, 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)sulfanyl]butanenitrile is sourced from PubChem (CID 61358286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).