[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite

C6H10N2O3S — CID 134331843

IUPAC[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite
SMILESCCC(C)C(C#N)=NOS(=O)O
InChIInChI=1S/C6H10N2O3S/c1-3-5(2)6(4-7)8-11-12(9)10/h5H,3H2,1-2H3,(H,9,10)
InChIKeyQIWHFHRQHDEEIA-UHFFFAOYSA-N
MW190.22 g/mol
LogP1.07
Rot. Bonds4

About [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite

[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite (PubChem CID 134331843) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite.

Molecular Properties

Compound Name[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite
PubChem CID134331843
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite
SMILESCCC(C)C(C#N)=NOS(=O)O
InChIInChI=1S/C6H10N2O3S/c1-3-5(2)6(4-7)8-11-12(9)10/h5H,3H2,1-2H3,(H,9,10)
InChIKeyQIWHFHRQHDEEIA-UHFFFAOYSA-N
XLogP1.07
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite?
The IUPAC name of [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite (CID 134331843) is [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite.
What is the SMILES notation for [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite?
The canonical SMILES for [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite is CCC(C)C(C#N)=NOS(=O)O.
What is the InChIKey of [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite?
The InChIKey is QIWHFHRQHDEEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c1-3-5(2)6(4-7)8-11-12(9)10/h5H,3H2,1-2H3,(H,9,10).
What are the key properties of [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite?
[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite has a molecular weight of 190.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyano-2-methylbutylidene)amino] hydrogen sulfite is sourced from PubChem (CID 134331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).