1-cyanobutylazanium sulfite

C5H11N2O3S- — CID 10171287

IUPAC1-cyanobutylazanium sulfite
SMILESCCCC([NH3+])C#N.O=S([O-])[O-]
InChIInChI=1S/C5H10N2.H2O3S/c1-2-3-5(7)4-6;1-4(2)3/h5H,2-3,7H2,1H3;(H2,1,2,3)/p-1
InChIKeyNQEVEHJFXPDUJJ-UHFFFAOYSA-M
MW179.22 g/mol
LogP-1.08
Rot. Bonds2

About 1-cyanobutylazanium sulfite

1-cyanobutylazanium sulfite (PubChem CID 10171287) has the molecular formula C5H11N2O3S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-cyanobutylazanium sulfite.

Molecular Properties

Compound Name1-cyanobutylazanium sulfite
PubChem CID10171287
Molecular FormulaC5H11N2O3S-
Molecular Weight179.22 g/mol
Exact Mass179.05
IUPAC Name1-cyanobutylazanium sulfite
SMILESCCCC([NH3+])C#N.O=S([O-])[O-]
InChIInChI=1S/C5H10N2.H2O3S/c1-2-3-5(7)4-6;1-4(2)3/h5H,2-3,7H2,1H3;(H2,1,2,3)/p-1
InChIKeyNQEVEHJFXPDUJJ-UHFFFAOYSA-M
XLogP-1.08
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Aminopentanenitrile
CID 10171288
4-Aminopentanenitrile
CID 76223546
3-Aminopentanenitrile;sulfuric acid
CID 23064912
(2R)-2-aminopentanenitrile
CID 25797119
(2S)-2-Aminopentanenitrile
CID 25797121
(4R)-4-aminopentanenitrile
CID 86677958
2-(Sulfanylamino)pentanenitrile
CID 156697997
(4S)-4-aminopentanenitrile
CID 55284084
1-Cyano-1-(dimethylsulfamoylamino)butane
CID 61123466
1-Cyano-2-(dimethylsulfamoylamino)butane
CID 62645835
4-(Propan-2-ylsulfamoylamino)butanenitrile
CID 104462757
3-(Propan-2-ylsulfamoylamino)pentanenitrile
CID 104694086

Frequently Asked Questions

What is the IUPAC name of 1-cyanobutylazanium sulfite?
The IUPAC name of 1-cyanobutylazanium sulfite (CID 10171287) is 1-cyanobutylazanium sulfite.
What is the SMILES notation for 1-cyanobutylazanium sulfite?
The canonical SMILES for 1-cyanobutylazanium sulfite is CCCC([NH3+])C#N.O=S([O-])[O-].
What is the InChIKey of 1-cyanobutylazanium sulfite?
The InChIKey is NQEVEHJFXPDUJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N2.H2O3S/c1-2-3-5(7)4-6;1-4(2)3/h5H,2-3,7H2,1H3;(H2,1,2,3)/p-1.
What are the key properties of 1-cyanobutylazanium sulfite?
1-cyanobutylazanium sulfite has a molecular weight of 179.22 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobutylazanium sulfite is sourced from PubChem (CID 10171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).