azane;2-oxobutyl thiocyanate

C5H10N2OS — CID 174735341

IUPACazane;2-oxobutyl thiocyanate
SMILESCCC(=O)CSC#N.N
InChIInChI=1S/C5H7NOS.H3N/c1-2-5(7)3-8-4-6;/h2-3H2,1H3;1H3
InChIKeyVBSOKWFHPIEXAU-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.34
Rot. Bonds3

About azane;2-oxobutyl thiocyanate

azane;2-oxobutyl thiocyanate (PubChem CID 174735341) has the molecular formula C5H10N2OS and a molecular weight of 146.21 g/mol. Its IUPAC name is azane;2-oxobutyl thiocyanate.

Molecular Properties

Compound Nameazane;2-oxobutyl thiocyanate
PubChem CID174735341
Molecular FormulaC5H10N2OS
Molecular Weight146.21 g/mol
Exact Mass146.05
IUPAC Nameazane;2-oxobutyl thiocyanate
SMILESCCC(=O)CSC#N.N
InChIInChI=1S/C5H7NOS.H3N/c1-2-5(7)3-8-4-6;/h2-3H2,1H3;1H3
InChIKeyVBSOKWFHPIEXAU-UHFFFAOYSA-N
XLogP1.34
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-oxobutyl thiocyanate?
The IUPAC name of azane;2-oxobutyl thiocyanate (CID 174735341) is azane;2-oxobutyl thiocyanate.
What is the SMILES notation for azane;2-oxobutyl thiocyanate?
The canonical SMILES for azane;2-oxobutyl thiocyanate is CCC(=O)CSC#N.N.
What is the InChIKey of azane;2-oxobutyl thiocyanate?
The InChIKey is VBSOKWFHPIEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS.H3N/c1-2-5(7)3-8-4-6;/h2-3H2,1H3;1H3.
What are the key properties of azane;2-oxobutyl thiocyanate?
azane;2-oxobutyl thiocyanate has a molecular weight of 146.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-oxobutyl thiocyanate is sourced from PubChem (CID 174735341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).