2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile

C9H11N3OS — CID 62113146

IUPAC2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile
SMILESCCC(C#N)S(=O)c1ccncc1N
InChIInChI=1S/C9H11N3OS/c1-2-7(5-10)14(13)9-3-4-12-6-8(9)11/h3-4,6-7H,2,11H2,1H3
InChIKeyIQQLOSAXHBGAJG-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.07
Rot. Bonds3

About 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile

2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile (PubChem CID 62113146) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile
PubChem CID62113146
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile
SMILESCCC(C#N)S(=O)c1ccncc1N
InChIInChI=1S/C9H11N3OS/c1-2-7(5-10)14(13)9-3-4-12-6-8(9)11/h3-4,6-7H,2,11H2,1H3
InChIKeyIQQLOSAXHBGAJG-UHFFFAOYSA-N
XLogP1.07
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile?
The IUPAC name of 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile (CID 62113146) is 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile is CCC(C#N)S(=O)c1ccncc1N.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile?
The InChIKey is IQQLOSAXHBGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-2-7(5-10)14(13)9-3-4-12-6-8(9)11/h3-4,6-7H,2,11H2,1H3.
What are the key properties of 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile?
2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile has a molecular weight of 209.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-pyridinyl)sulfinyl]butanenitrile is sourced from PubChem (CID 62113146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).